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/APT-bf31b761/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/APT-bf31b761/inputs/seq.fa: 1 curr_seq: _UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.(((...)))))).........((..(.(((((.((...)).).)))).)..))._ nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 40, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 35, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/APT-bf31b761/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/APT-bf31b761/inputs/seq.fa: 1 curr_seq: _UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.(((...)))))).........((..(.(((((.((...)).).)))).)..))._ nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 40, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 35, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/APT-bf31b761/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/APT-bf31b761/inputs/seq.fa: 1 curr_seq: _UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.(((...)))))).........((..(.(((((.((...)).).)))).)..))._ nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 40, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 35, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/APT-bf31b761/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/APT-bf31b761/inputs/seq.fa: 1 curr_seq: _UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.(((...)))))).........((..(.(((((.((...)).).)))).)..))._ nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 40, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 35, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/APT-bf31b761/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/APT-bf31b761/inputs/seq.fa: 1 curr_seq: _UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.(((...)))))).........((..(.(((((.((...)).).)))).)..))._ nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 40, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 35, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/APT-bf31b761/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/APT-bf31b761/inputs/seq.fa: 1 curr_seq: _UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.(((...)))))).........((..(.(((((.((...)).).)))).)..))._ nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 40, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 35, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/APT-bf31b761/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/APT-bf31b761/inputs/seq.fa: 1 curr_seq: _UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.(((...)))))).........((..(.(((((.((...)).).)))).)..))._ nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 40, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 35, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/APT-bf31b761/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/APT-bf31b761/inputs/seq.fa: 1 curr_seq: _UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.(((...)))))).........((..(.(((((.((...)).).)))).)..))._ nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 40, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 35, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/APT-bf31b761/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/APT-bf31b761/inputs/seq.fa: 1 curr_seq: _UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.(((...)))))).........((..(.(((((.((...)).).)))).)..))._ nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 40, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 35, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/APT-bf31b761/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/APT-bf31b761/inputs/seq.fa: 1 curr_seq: _UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGAUUGGCCUUGCUAUCACCCAAAACCGUUUAAAGCUGACCACGUGACGCUUCAUCCGU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.(((...)))))).........((..(.(((((.((...)).).)))).)..))._ nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 40, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 37, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 35, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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: 477.180237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 477.180237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.517975 (E_RNA) where: Base-Base interactions energy: -7.672 where: short stacking energy: -7.672 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 718.698 (S_DIST_RNA) chem. 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: 477.180237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 477.180237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.517975 (E_RNA) where: Base-Base interactions energy: -7.672 where: short stacking energy: -7.672 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 718.698 (S_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: 477.180237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 477.180237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.517975 (E_RNA) where: Base-Base interactions energy: -7.672 where: short stacking energy: -7.672 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 718.698 (S_DIST_RNA) chem. 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: 477.180237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 477.180237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.517975 (E_RNA) where: Base-Base interactions energy: -7.672 where: short stacking energy: -7.672 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 718.698 (S_DIST_RNA) chem. 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: 477.180237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 477.180237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.517975 (E_RNA) where: Base-Base interactions energy: -7.672 where: short stacking energy: -7.672 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 718.698 (S_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: 477.180237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 477.180237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.517975 (E_RNA) where: Base-Base interactions energy: -7.672 where: short stacking energy: -7.672 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 718.698 (S_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: 477.180237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 477.180237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.517975 (E_RNA) where: Base-Base interactions energy: -7.672 where: short stacking energy: -7.672 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 718.698 (S_DIST_RNA) chem. 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: 477.180237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 477.180237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.517975 (E_RNA) where: Base-Base interactions energy: -7.672 where: short stacking energy: -7.672 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 718.698 (S_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: 477.180237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 477.180237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.517975 (E_RNA) where: Base-Base interactions energy: -7.672 where: short stacking energy: -7.672 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 718.698 (S_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: 477.180237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 477.180237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.517975 (E_RNA) where: Base-Base interactions energy: -7.672 where: short stacking energy: -7.672 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 718.698 (S_DIST_RNA) chem. 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: -511.950744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.950744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.450735 (E_RNA) where: Base-Base interactions energy: -325.996 where: short stacking energy: -144.956 Base-Backbone interact. energy: -0.137 local terms energy: -189.317979 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. 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: -456.021900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.021900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.247208 (E_RNA) where: Base-Base interactions energy: -301.269 where: short stacking energy: -146.625 Base-Backbone interact. energy: 0.099 local terms energy: -167.076968 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 12.225 (S_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: -414.515735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.515735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.083077 (E_RNA) where: Base-Base interactions energy: -250.735 where: short stacking energy: -118.292 Base-Backbone interact. energy: -1.489 local terms energy: -170.859084 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 8.567 (S_DIST_RNA) chem. 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: -363.143802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.143802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.471795 (E_RNA) where: Base-Base interactions energy: -231.404 where: short stacking energy: -94.754 Base-Backbone interact. energy: -0.588 local terms energy: -144.480266 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 13.328 (S_DIST_RNA) chem. 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: -391.993951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.993951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.584825 (E_RNA) where: Base-Base interactions energy: -254.358 where: short stacking energy: -101.303 Base-Backbone interact. energy: -1.797 local terms energy: -140.430284 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -359.088636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.088636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.068284 (E_RNA) where: Base-Base interactions energy: -220.002 where: short stacking energy: -104.147 Base-Backbone interact. energy: -0.623 local terms energy: -146.443469 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 7.980 (S_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: -414.495868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.495868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.363398 (E_RNA) where: Base-Base interactions energy: -274.061 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.364 local terms energy: -143.938256 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -276.969251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.969251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.178231 (E_RNA) where: Base-Base interactions energy: -178.472 where: short stacking energy: -64.095 Base-Backbone interact. energy: -2.598 local terms energy: -109.108670 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 13.209 (S_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: -332.566472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.566472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.519103 (E_RNA) where: Base-Base interactions energy: -229.250 where: short stacking energy: -77.199 Base-Backbone interact. energy: -2.354 local terms energy: -105.914258 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -11.844 Dist. restrs. and SS energy: 4.953 (S_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: -298.050836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.050836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.508037 (E_RNA) where: Base-Base interactions energy: -178.398 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.764 local terms energy: -131.346498 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 12.457 (S_DIST_RNA) chem. 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: -566.802353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.802353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.285252 (E_RNA) where: Base-Base interactions energy: -369.636 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.039 local terms energy: -200.610757 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -508.634392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.634392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.187701 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -137.263 Base-Backbone interact. energy: 0.870 local terms energy: -141.119075 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -501.536965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.536965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.698774 (E_RNA) where: Base-Base interactions energy: -338.659 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.405 local terms energy: -169.635236 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. 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: -480.249013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.249013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.079671 (E_RNA) where: Base-Base interactions energy: -314.665 where: short stacking energy: -140.516 Base-Backbone interact. energy: -0.521 local terms energy: -169.893792 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. 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: -338.340918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.340918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.261573 (E_RNA) where: Base-Base interactions energy: -204.581 where: short stacking energy: -73.450 Base-Backbone interact. energy: 2.077 local terms energy: -150.758069 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 14.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -495.612973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.612973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.041757 (E_RNA) where: Base-Base interactions energy: -339.312 where: short stacking energy: -149.851 Base-Backbone interact. energy: 1.577 local terms energy: -164.306760 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -401.943337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.943337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.818126 (E_RNA) where: Base-Base interactions energy: -247.709 where: short stacking energy: -108.218 Base-Backbone interact. energy: 0.290 local terms energy: -159.398735 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 4.875 (S_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: -354.900676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.900676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.432840 (E_RNA) where: Base-Base interactions energy: -233.966 where: short stacking energy: -93.927 Base-Backbone interact. energy: -0.581 local terms energy: -123.885702 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 3.532 (S_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: -295.678353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.678353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.079412 (E_RNA) where: Base-Base interactions energy: -182.468 where: short stacking energy: -89.468 Base-Backbone interact. energy: -1.243 local terms energy: -126.368494 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 14.401 (S_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: -326.773485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.773485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.192692 (E_RNA) where: Base-Base interactions energy: -220.287 where: short stacking energy: -88.447 Base-Backbone interact. energy: 0.305 local terms energy: -115.211133 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. 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: -596.325473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.325473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.514369 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -162.621 Base-Backbone interact. energy: 0.673 local terms energy: -199.497500 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -552.548035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.548035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.051990 (E_RNA) where: Base-Base interactions energy: -388.845 where: short stacking energy: -143.928 Base-Backbone interact. energy: 1.241 local terms energy: -171.447823 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -530.636629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.636629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.735622 (E_RNA) where: Base-Base interactions energy: -351.887 where: short stacking energy: -157.004 Base-Backbone interact. energy: -1.340 local terms energy: -181.508472 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. 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: -484.450959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.450959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.684817 (E_RNA) where: Base-Base interactions energy: -321.800 where: short stacking energy: -143.138 Base-Backbone interact. energy: -0.483 local terms energy: -170.401340 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -548.668614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.668614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.702198 (E_RNA) where: Base-Base interactions energy: -365.245 where: short stacking energy: -160.090 Base-Backbone interact. energy: 0.301 local terms energy: -185.758359 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -312.271379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.271379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.532229 (E_RNA) where: Base-Base interactions energy: -185.623 where: short stacking energy: -82.081 Base-Backbone interact. energy: -0.728 local terms energy: -142.181544 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 16.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -395.968897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.968897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.573155 (E_RNA) where: Base-Base interactions energy: -268.840 where: short stacking energy: -112.745 Base-Backbone interact. energy: 0.035 local terms energy: -136.767937 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 9.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -446.619766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.619766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.897327 (E_RNA) where: Base-Base interactions energy: -276.734 where: short stacking energy: -114.889 Base-Backbone interact. energy: -0.125 local terms energy: -172.038142 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 2.278 (S_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: -360.923528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.923528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.433475 (E_RNA) where: Base-Base interactions energy: -236.061 where: short stacking energy: -90.588 Base-Backbone interact. energy: -1.560 local terms energy: -127.812592 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 4.510 (S_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: -307.563678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.563678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.591809 (E_RNA) where: Base-Base interactions energy: -206.829 where: short stacking energy: -90.767 Base-Backbone interact. energy: -0.694 local terms energy: -114.068639 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 14.028 (S_DIST_RNA) chem. 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: -610.790248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.790248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.635035 (E_RNA) where: Base-Base interactions energy: -419.058 where: short stacking energy: -181.282 Base-Backbone interact. energy: -0.394 local terms energy: -194.183457 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -579.489425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.489425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240429 (E_RNA) where: Base-Base interactions energy: -390.777 where: short stacking energy: -163.253 Base-Backbone interact. energy: -1.122 local terms energy: -190.341719 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 2.751 (S_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: 5 Temperature: 1.000000 Total energy: -539.363875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.363875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089417 (E_RNA) where: Base-Base interactions energy: -356.599 where: short stacking energy: -145.269 Base-Backbone interact. energy: -0.439 local terms energy: -187.050991 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -586.627058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.842926 (E_RNA) where: Base-Base interactions energy: -390.805 where: short stacking energy: -179.590 Base-Backbone interact. energy: -0.196 local terms energy: -197.841969 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. 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: -476.618157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.618157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.485539 (E_RNA) where: Base-Base interactions energy: -315.655 where: short stacking energy: -129.414 Base-Backbone interact. energy: -0.520 local terms energy: -164.310131 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 3.867 (S_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: 5 Temperature: 1.150000 Total energy: -477.378496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.378496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.464606 (E_RNA) where: Base-Base interactions energy: -298.052 where: short stacking energy: -136.628 Base-Backbone interact. energy: -0.332 local terms energy: -180.081166 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -294.853128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.853128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.112983 (E_RNA) where: Base-Base interactions energy: -178.759 where: short stacking energy: -89.371 Base-Backbone interact. energy: -0.460 local terms energy: -128.894039 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 13.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -459.595569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.595569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.995790 (E_RNA) where: Base-Base interactions energy: -305.156 where: short stacking energy: -125.038 Base-Backbone interact. energy: 0.926 local terms energy: -159.766042 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 4.400 (S_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: 5 Temperature: 1.300000 Total energy: -405.217753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.217753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.259763 (E_RNA) where: Base-Base interactions energy: -284.221 where: short stacking energy: -116.104 Base-Backbone interact. energy: -0.735 local terms energy: -125.303926 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 5.042 (S_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: -356.943574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.943574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.576538 (E_RNA) where: Base-Base interactions energy: -230.711 where: short stacking energy: -109.400 Base-Backbone interact. energy: -0.628 local terms energy: -130.238086 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -616.721044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.721044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.484210 (E_RNA) where: Base-Base interactions energy: -417.268 where: short stacking energy: -182.169 Base-Backbone interact. energy: -0.442 local terms energy: -200.774761 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -586.579455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.579455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.280124 (E_RNA) where: Base-Base interactions energy: -398.575 where: short stacking energy: -179.205 Base-Backbone interact. energy: -0.307 local terms energy: -191.397521 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -609.298105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.298105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.796096 (E_RNA) where: Base-Base interactions energy: -418.161 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.411 local terms energy: -193.223416 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 2.498 (S_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: 6 Temperature: 1.050000 Total energy: -548.863765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.863765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.945304 (E_RNA) where: Base-Base interactions energy: -375.144 where: short stacking energy: -148.460 Base-Backbone interact. energy: 0.251 local terms energy: -175.052215 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -494.855552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.855552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.065308 (E_RNA) where: Base-Base interactions energy: -319.854 where: short stacking energy: -143.586 Base-Backbone interact. energy: -1.056 local terms energy: -176.155604 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 2.210 (S_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: 6 Temperature: 1.150000 Total energy: -462.868754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.868754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.449983 (E_RNA) where: Base-Base interactions energy: -314.439 where: short stacking energy: -123.325 Base-Backbone interact. energy: -0.904 local terms energy: -148.106870 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -483.913540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.913540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.970557 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -139.784 Base-Backbone interact. energy: -0.446 local terms energy: -150.936764 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -298.032288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.032288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.058560 (E_RNA) where: Base-Base interactions energy: -172.826 where: short stacking energy: -87.594 Base-Backbone interact. energy: -0.641 local terms energy: -140.590839 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 16.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -413.719705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.719705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.195784 (E_RNA) where: Base-Base interactions energy: -275.201 where: short stacking energy: -109.712 Base-Backbone interact. energy: -0.251 local terms energy: -142.744233 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -328.089312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.089312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.277476 (E_RNA) where: Base-Base interactions energy: -194.616 where: short stacking energy: -87.200 Base-Backbone interact. energy: -0.753 local terms energy: -150.908469 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 18.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -626.776002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.776002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.781792 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -179.842 Base-Backbone interact. energy: -0.216 local terms energy: -206.456875 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -641.435952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.435952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.930249 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -202.657 Base-Backbone interact. energy: -0.412 local terms energy: -213.457823 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -62.076 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -567.063576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078728 (E_RNA) where: Base-Base interactions energy: -376.377 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.192 local terms energy: -196.510065 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -528.223686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.223686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.944593 (E_RNA) where: Base-Base interactions energy: -344.892 where: short stacking energy: -144.810 Base-Backbone interact. energy: -0.391 local terms energy: -186.660926 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -542.690154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.690154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.422926 (E_RNA) where: Base-Base interactions energy: -354.112 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.255 local terms energy: -189.055625 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. 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: -502.495510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.495510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.278160 (E_RNA) where: Base-Base interactions energy: -330.517 where: short stacking energy: -142.339 Base-Backbone interact. energy: -1.017 local terms energy: -179.744927 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 8.783 (S_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: 7 Temperature: 1.200000 Total energy: -462.754222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.754222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.804945 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -126.660 Base-Backbone interact. energy: -0.204 local terms energy: -163.937513 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 2.051 (S_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: -426.760206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.760206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.803744 (E_RNA) where: Base-Base interactions energy: -282.768 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.455 local terms energy: -150.581570 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -282.431637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.431637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.104149 (E_RNA) where: Base-Base interactions energy: -183.723 where: short stacking energy: -84.463 Base-Backbone interact. energy: -0.448 local terms energy: -117.933614 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 19.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -394.248246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.248246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.064200 (E_RNA) where: Base-Base interactions energy: -255.372 where: short stacking energy: -108.109 Base-Backbone interact. energy: -1.474 local terms energy: -139.217482 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -664.854489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.854489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.962116 (E_RNA) where: Base-Base interactions energy: -453.816 where: short stacking energy: -200.728 Base-Backbone interact. energy: -0.510 local terms energy: -213.636848 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -64.295 Dist. restrs. and SS energy: 3.108 (S_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: 8 Temperature: 0.950000 Total energy: -629.203833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.203833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.419624 (E_RNA) where: Base-Base interactions energy: -425.640 where: short stacking energy: -192.470 Base-Backbone interact. energy: -0.209 local terms energy: -204.570860 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -586.193346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.404169 (E_RNA) where: Base-Base interactions energy: -404.137 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.226 local terms energy: -182.041193 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -559.067570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.067570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913693 (E_RNA) where: Base-Base interactions energy: -380.165 where: short stacking energy: -154.453 Base-Backbone interact. energy: -1.424 local terms energy: -179.324260 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -519.860720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.860720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.343918 (E_RNA) where: Base-Base interactions energy: -362.064 where: short stacking energy: -148.415 Base-Backbone interact. energy: 0.375 local terms energy: -158.655373 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -483.732609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.732609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.451289 (E_RNA) where: Base-Base interactions energy: -316.458 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.143 local terms energy: -168.850846 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 1.719 (S_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: -457.444489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.444489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.458687 (E_RNA) where: Base-Base interactions energy: -311.880 where: short stacking energy: -121.961 Base-Backbone interact. energy: -1.130 local terms energy: -145.448715 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 1.014 (S_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: 8 Temperature: 1.250000 Total energy: -481.894707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.894707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.827264 (E_RNA) where: Base-Base interactions energy: -332.258 where: short stacking energy: -120.376 Base-Backbone interact. energy: -0.823 local terms energy: -152.746314 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 3.933 (S_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: 8 Temperature: 1.300000 Total energy: -474.038602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.038602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.207075 (E_RNA) where: Base-Base interactions energy: -323.320 where: short stacking energy: -137.120 Base-Backbone interact. energy: 0.297 local terms energy: -154.183697 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -317.869035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.869035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.991082 (E_RNA) where: Base-Base interactions energy: -212.952 where: short stacking energy: -86.206 Base-Backbone interact. energy: -0.028 local terms energy: -114.010680 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -653.314005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.314005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.514746 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -191.101 Base-Backbone interact. energy: -0.291 local terms energy: -219.903270 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -60.179 Dist. restrs. and SS energy: 2.201 (S_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: -627.279336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.279336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.897545 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -190.595 Base-Backbone interact. energy: -0.662 local terms energy: -211.588332 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -574.621357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.621357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373329 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.574 local terms energy: -183.309164 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.752 (S_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: 9 Temperature: 1.050000 Total energy: -548.419231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.419231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.600577 (E_RNA) where: Base-Base interactions energy: -367.560 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.318 local terms energy: -180.723113 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -547.774478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.774478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.661881 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.119 local terms energy: -169.221436 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 1.887 (S_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: -523.536700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.536700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.187014 (E_RNA) where: Base-Base interactions energy: -354.683 where: short stacking energy: -143.629 Base-Backbone interact. energy: -0.075 local terms energy: -169.429510 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -494.813878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.813878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.078550 (E_RNA) where: Base-Base interactions energy: -328.821 where: short stacking energy: -133.356 Base-Backbone interact. energy: -1.432 local terms energy: -167.825520 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -530.644500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.644500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.477514 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.321 local terms energy: -169.111858 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -442.585843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.585843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.805126 (E_RNA) where: Base-Base interactions energy: -290.473 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.179 local terms energy: -157.153286 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -342.668610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.668610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.543946 (E_RNA) where: Base-Base interactions energy: -227.151 where: short stacking energy: -81.342 Base-Backbone interact. energy: -1.992 local terms energy: -119.401041 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -652.290740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.290740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.504523 (E_RNA) where: Base-Base interactions energy: -454.843 where: short stacking energy: -197.306 Base-Backbone interact. energy: -0.041 local terms energy: -199.620799 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: 2.214 (S_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: 10 Temperature: 0.950000 Total energy: -639.752334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.752334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.970447 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -191.343 Base-Backbone interact. energy: -1.070 local terms energy: -204.182147 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -611.412125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.412125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.413714 (E_RNA) where: Base-Base interactions energy: -419.068 where: short stacking energy: -178.281 Base-Backbone interact. energy: -0.186 local terms energy: -193.160289 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 1.002 (S_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: 10 Temperature: 1.050000 Total energy: -547.171221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.305231 (E_RNA) where: Base-Base interactions energy: -364.246 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.819 local terms energy: -183.239713 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -580.439662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911957 (E_RNA) where: Base-Base interactions energy: -387.612 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.344 local terms energy: -193.956828 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 1.472 (S_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: -523.454150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.454150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.873812 (E_RNA) where: Base-Base interactions energy: -373.289 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.446 local terms energy: -153.138649 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -509.532813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.532813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.319140 (E_RNA) where: Base-Base interactions energy: -355.105 where: short stacking energy: -141.393 Base-Backbone interact. energy: 0.690 local terms energy: -156.904334 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -506.437062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.437062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.113344 (E_RNA) where: Base-Base interactions energy: -340.639 where: short stacking energy: -148.966 Base-Backbone interact. energy: 0.415 local terms energy: -169.888963 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -455.637796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.637796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.364673 (E_RNA) where: Base-Base interactions energy: -298.412 where: short stacking energy: -121.891 Base-Backbone interact. energy: 0.337 local terms energy: -166.289660 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 8.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -377.790267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.790267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.443618 (E_RNA) where: Base-Base interactions energy: -240.952 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.894 local terms energy: -139.597489 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -649.039545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.039545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.877906 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -190.734 Base-Backbone interact. energy: -0.186 local terms energy: -213.985310 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -59.776 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -636.279763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.279763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.988468 (E_RNA) where: Base-Base interactions energy: -428.446 where: short stacking energy: -192.643 Base-Backbone interact. energy: -1.113 local terms energy: -209.429763 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -60.667 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -638.860435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.860435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.562365 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -185.960 Base-Backbone interact. energy: -0.541 local terms energy: -211.980728 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -610.380133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.380133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.801695 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -178.587 Base-Backbone interact. energy: -0.143 local terms energy: -192.113484 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -546.604573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.604573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.159134 (E_RNA) where: Base-Base interactions energy: -385.567 where: short stacking energy: -158.755 Base-Backbone interact. energy: 3.871 local terms energy: -166.463105 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 1.555 (S_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: -549.474868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.474868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.039539 (E_RNA) where: Base-Base interactions energy: -380.134 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.571 local terms energy: -171.334224 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -493.277598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.277598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.299103 (E_RNA) where: Base-Base interactions energy: -333.477 where: short stacking energy: -125.750 Base-Backbone interact. energy: -0.417 local terms energy: -160.404730 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -530.114054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.114054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.713960 (E_RNA) where: Base-Base interactions energy: -362.584 where: short stacking energy: -155.587 Base-Backbone interact. energy: 0.449 local terms energy: -170.579539 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -522.855304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.394159 (E_RNA) where: Base-Base interactions energy: -357.289 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.639 local terms energy: -167.466288 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -395.412101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.412101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.607779 (E_RNA) where: Base-Base interactions energy: -255.019 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.543 local terms energy: -144.046444 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -646.783314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.783314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.496256 (E_RNA) where: Base-Base interactions energy: -452.956 where: short stacking energy: -198.329 Base-Backbone interact. energy: -0.472 local terms energy: -195.068385 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -64.037 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -632.654300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.654300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.014254 (E_RNA) where: Base-Base interactions energy: -434.941 where: short stacking energy: -203.549 Base-Backbone interact. energy: -0.350 local terms energy: -197.722979 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.360 (S_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: 12 Temperature: 1.000000 Total energy: -612.878390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.878390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.535445 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -192.733 Base-Backbone interact. energy: -0.541 local terms energy: -182.760294 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -599.990434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.908169 (E_RNA) where: Base-Base interactions energy: -408.396 where: short stacking energy: -174.507 Base-Backbone interact. energy: -0.035 local terms energy: -193.476871 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 1.918 (S_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: -565.811569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.811569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.104320 (E_RNA) where: Base-Base interactions energy: -384.692 where: short stacking energy: -151.850 Base-Backbone interact. energy: 2.924 local terms energy: -185.336476 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -574.793554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.793554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.672180 (E_RNA) where: Base-Base interactions energy: -389.671 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.609 local terms energy: -186.392141 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -553.207743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.207743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.619355 (E_RNA) where: Base-Base interactions energy: -381.428 where: short stacking energy: -174.474 Base-Backbone interact. energy: -0.051 local terms energy: -173.140110 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: 1.412 (S_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: 12 Temperature: 1.250000 Total energy: -474.526312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.526312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.048274 (E_RNA) where: Base-Base interactions energy: -318.611 where: short stacking energy: -132.035 Base-Backbone interact. energy: 1.618 local terms energy: -163.055485 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -536.729435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.729435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.006565 (E_RNA) where: Base-Base interactions energy: -365.835 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.193 local terms energy: -172.978735 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -407.794939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.794939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.806690 (E_RNA) where: Base-Base interactions energy: -286.909 where: short stacking energy: -124.273 Base-Backbone interact. energy: -0.469 local terms energy: -124.428278 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -651.818335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.818335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.594840 (E_RNA) where: Base-Base interactions energy: -444.390 where: short stacking energy: -191.148 Base-Backbone interact. energy: 0.654 local terms energy: -210.859017 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -633.666248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.666248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.610036 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -198.188 Base-Backbone interact. energy: -0.371 local terms energy: -208.656935 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: 1.944 (S_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: 13 Temperature: 1.000000 Total energy: -624.706207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.706207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.249607 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -190.103 Base-Backbone interact. energy: -0.734 local terms energy: -197.023455 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -593.693214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.693214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282707 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.481 local terms energy: -199.481496 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 1.589 (S_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: -566.505611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.505611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236182 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -160.613 Base-Backbone interact. energy: 4.086 local terms energy: -202.489525 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -568.311071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.311071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.971850 (E_RNA) where: Base-Base interactions energy: -385.704 where: short stacking energy: -174.818 Base-Backbone interact. energy: -0.178 local terms energy: -183.090212 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -534.681446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.681446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.320050 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.142 local terms energy: -178.557609 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 2.639 (S_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: 13 Temperature: 1.250000 Total energy: -560.746854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.746854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.642428 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -177.853 Base-Backbone interact. energy: -1.092 local terms energy: -175.597305 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -490.566694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.566694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.960455 (E_RNA) where: Base-Base interactions energy: -325.733 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.198 local terms energy: -166.029118 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -433.495073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.495073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.729308 (E_RNA) where: Base-Base interactions energy: -290.195 where: short stacking energy: -123.361 Base-Backbone interact. energy: 4.135 local terms energy: -149.669645 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -647.993664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.993664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.896118 (E_RNA) where: Base-Base interactions energy: -439.949 where: short stacking energy: -195.927 Base-Backbone interact. energy: 0.966 local terms energy: -210.913290 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -639.040995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.040995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.684803 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -203.056 Base-Backbone interact. energy: 0.411 local terms energy: -217.503895 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -62.643 Dist. restrs. and SS energy: 1.644 (S_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: 14 Temperature: 1.000000 Total energy: -641.976615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.976615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.657196 (E_RNA) where: Base-Base interactions energy: -446.379 where: short stacking energy: -190.293 Base-Backbone interact. energy: -0.450 local terms energy: -196.828008 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -61.194 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -613.954336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.954336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.393421 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -189.553 Base-Backbone interact. energy: -0.099 local terms energy: -199.060890 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -55.447 Dist. restrs. and SS energy: 1.439 (S_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: 14 Temperature: 1.100000 Total energy: -570.625531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.625531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401675 (E_RNA) where: Base-Base interactions energy: -388.161 where: short stacking energy: -180.359 Base-Backbone interact. energy: 1.380 local terms energy: -187.620630 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -56.579 Dist. restrs. and SS energy: 3.776 (S_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: 14 Temperature: 1.150000 Total energy: -540.475926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.475926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.235268 (E_RNA) where: Base-Base interactions energy: -361.988 where: short stacking energy: -152.820 Base-Backbone interact. energy: 2.954 local terms energy: -184.200706 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 2.759 (S_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: 14 Temperature: 1.200000 Total energy: -542.671006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.671006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.201353 (E_RNA) where: Base-Base interactions energy: -363.590 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.482 local terms energy: -181.129391 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: 2.530 (S_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: 14 Temperature: 1.250000 Total energy: -529.783040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.783040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.977109 (E_RNA) where: Base-Base interactions energy: -363.953 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.655 local terms energy: -168.368402 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -434.517180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.517180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.536347 (E_RNA) where: Base-Base interactions energy: -292.949 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.467 local terms energy: -147.121018 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 6.019 (S_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: 14 Temperature: 1.350000 Total energy: -456.810440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.810440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.546275 (E_RNA) where: Base-Base interactions energy: -317.392 where: short stacking energy: -123.827 Base-Backbone interact. energy: -0.877 local terms energy: -139.277078 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -641.721881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.721881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.740512 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -195.287 Base-Backbone interact. energy: -0.999 local terms energy: -210.095308 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -54.643 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -647.152553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.152553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.825302 (E_RNA) where: Base-Base interactions energy: -434.881 where: short stacking energy: -192.398 Base-Backbone interact. energy: -1.285 local terms energy: -212.658908 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 1.673 (S_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: 15 Temperature: 1.000000 Total energy: -620.807575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.807575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.364689 (E_RNA) where: Base-Base interactions energy: -416.388 where: short stacking energy: -177.898 Base-Backbone interact. energy: -0.002 local terms energy: -206.974322 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -608.474460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.474460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.746251 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -186.971 Base-Backbone interact. energy: -0.211 local terms energy: -201.996988 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -54.179 Dist. restrs. and SS energy: 2.272 (S_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: 15 Temperature: 1.100000 Total energy: -578.436068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.436068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603910 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -180.061 Base-Backbone interact. energy: -0.293 local terms energy: -184.791613 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -56.834 Dist. restrs. and SS energy: 3.168 (S_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: 15 Temperature: 1.150000 Total energy: -593.715749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898892 (E_RNA) where: Base-Base interactions energy: -405.191 where: short stacking energy: -179.040 Base-Backbone interact. energy: 1.452 local terms energy: -192.159737 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 2.183 (S_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: 15 Temperature: 1.200000 Total energy: -512.770823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.770823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.101097 (E_RNA) where: Base-Base interactions energy: -348.329 where: short stacking energy: -154.888 Base-Backbone interact. energy: 0.934 local terms energy: -168.706749 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 3.330 (S_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: 15 Temperature: 1.250000 Total energy: -550.774569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.969998 (E_RNA) where: Base-Base interactions energy: -372.883 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.029 local terms energy: -181.057183 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -426.753226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.753226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.594085 (E_RNA) where: Base-Base interactions energy: -284.662 where: short stacking energy: -118.432 Base-Backbone interact. energy: -0.205 local terms energy: -145.727411 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 3.841 (S_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: 15 Temperature: 1.350000 Total energy: -508.050495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.050495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.859567 (E_RNA) where: Base-Base interactions energy: -346.410 where: short stacking energy: -139.440 Base-Backbone interact. energy: 0.475 local terms energy: -162.923885 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -665.606887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.606887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.302490 (E_RNA) where: Base-Base interactions energy: -448.951 where: short stacking energy: -213.911 Base-Backbone interact. energy: -0.688 local terms energy: -217.663636 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -68.529 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -633.987895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.987895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.808666 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -186.014 Base-Backbone interact. energy: 1.861 local terms energy: -207.446301 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -623.020219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.020219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.658295 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -175.939 Base-Backbone interact. energy: 1.710 local terms energy: -211.425751 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -608.429593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.429593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.145197 (E_RNA) where: Base-Base interactions energy: -403.297 where: short stacking energy: -185.331 Base-Backbone interact. energy: -0.548 local terms energy: -207.300311 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -61.416 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -579.908390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.858169 (E_RNA) where: Base-Base interactions energy: -377.069 where: short stacking energy: -175.727 Base-Backbone interact. energy: -0.512 local terms energy: -205.276494 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 2.950 (S_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: 16 Temperature: 1.150000 Total energy: -594.929261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.929261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.020830 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -185.405 Base-Backbone interact. energy: -0.157 local terms energy: -189.004354 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -562.225557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.225557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.359097 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -162.074 Base-Backbone interact. energy: 5.988 local terms energy: -184.006596 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 2.134 (S_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: 16 Temperature: 1.250000 Total energy: -513.379468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.379468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.753173 (E_RNA) where: Base-Base interactions energy: -349.077 where: short stacking energy: -141.416 Base-Backbone interact. energy: -0.378 local terms energy: -167.298400 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -525.576512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.576512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.182297 (E_RNA) where: Base-Base interactions energy: -353.752 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.315 local terms energy: -174.115553 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -464.475922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.475922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.754903 (E_RNA) where: Base-Base interactions energy: -319.973 where: short stacking energy: -121.102 Base-Backbone interact. energy: -1.567 local terms energy: -145.215600 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -675.651570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.651570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.741193 (E_RNA) where: Base-Base interactions energy: -462.506 where: short stacking energy: -215.978 Base-Backbone interact. energy: -0.249 local terms energy: -214.986321 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -632.334287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.334287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.451250 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -188.449 Base-Backbone interact. energy: -1.046 local terms energy: -200.322707 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 1.117 (S_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: 17 Temperature: 1.000000 Total energy: -602.870994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.908248 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -164.502 Base-Backbone interact. energy: -1.111 local terms energy: -212.882927 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -60.518 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -624.001451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.001451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.963847 (E_RNA) where: Base-Base interactions energy: -418.967 where: short stacking energy: -190.146 Base-Backbone interact. energy: 0.962 local terms energy: -207.958810 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -576.993662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.993662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401171 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -175.978 Base-Backbone interact. energy: -1.038 local terms energy: -185.525677 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: 2.408 (S_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: 17 Temperature: 1.150000 Total energy: -568.063325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.063325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.409423 (E_RNA) where: Base-Base interactions energy: -374.035 where: short stacking energy: -168.843 Base-Backbone interact. energy: 0.250 local terms energy: -195.624586 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -520.505735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.505735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.622555 (E_RNA) where: Base-Base interactions energy: -347.991 where: short stacking energy: -130.624 Base-Backbone interact. energy: 8.491 local terms energy: -183.122257 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -520.491078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.491078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.414535 (E_RNA) where: Base-Base interactions energy: -357.660 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.087 local terms energy: -163.668040 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -503.195537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.195537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.136041 (E_RNA) where: Base-Base interactions energy: -351.536 where: short stacking energy: -140.527 Base-Backbone interact. energy: 0.114 local terms energy: -153.713781 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -448.446786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.446786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.501981 (E_RNA) where: Base-Base interactions energy: -315.345 where: short stacking energy: -118.657 Base-Backbone interact. energy: -0.381 local terms energy: -134.776082 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -644.746938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.746938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.632854 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -197.081 Base-Backbone interact. energy: -0.690 local terms energy: -215.066912 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -649.027604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.027604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.785528 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -198.869 Base-Backbone interact. energy: -0.779 local terms energy: -211.399452 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -62.039 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -625.949951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.949951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.917478 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -184.883 Base-Backbone interact. energy: -0.586 local terms energy: -203.734560 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -59.063 Dist. restrs. and SS energy: 1.968 (S_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: 18 Temperature: 1.050000 Total energy: -592.134588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.751744 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -174.346 Base-Backbone interact. energy: -1.055 local terms energy: -182.285722 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -56.393 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -604.171663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.171663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.046161 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -184.317 Base-Backbone interact. energy: -0.978 local terms energy: -190.885423 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: 2.874 (S_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: 18 Temperature: 1.150000 Total energy: -552.856847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.856847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.693806 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.632 local terms energy: -180.341133 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 2.837 (S_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: 18 Temperature: 1.200000 Total energy: -547.526548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.227449 (E_RNA) where: Base-Base interactions energy: -370.333 where: short stacking energy: -145.979 Base-Backbone interact. energy: 1.062 local terms energy: -180.956967 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 2.701 (S_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: 18 Temperature: 1.250000 Total energy: -489.382361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.382361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.493887 (E_RNA) where: Base-Base interactions energy: -337.155 where: short stacking energy: -134.430 Base-Backbone interact. energy: 1.896 local terms energy: -156.235049 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -512.483620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.483620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.688624 (E_RNA) where: Base-Base interactions energy: -343.251 where: short stacking energy: -148.905 Base-Backbone interact. energy: 3.003 local terms energy: -172.440723 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.205 (S_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: 18 Temperature: 1.350000 Total energy: -533.750675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.750675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.837607 (E_RNA) where: Base-Base interactions energy: -365.420 where: short stacking energy: -161.113 Base-Backbone interact. energy: 2.433 local terms energy: -172.850457 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -671.343193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.343193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.873465 (E_RNA) where: Base-Base interactions energy: -457.179 where: short stacking energy: -202.428 Base-Backbone interact. energy: -1.187 local terms energy: -215.506820 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -63.492 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -638.450037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.450037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.763431 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -198.033 Base-Backbone interact. energy: -0.676 local terms energy: -201.019483 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 1.313 (S_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: 19 Temperature: 1.000000 Total energy: -625.086087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.086087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.636187 (E_RNA) where: Base-Base interactions energy: -423.287 where: short stacking energy: -192.515 Base-Backbone interact. energy: -0.135 local terms energy: -203.214267 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: 1.550 (S_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: 19 Temperature: 1.050000 Total energy: -622.584929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.584929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.927295 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -190.984 Base-Backbone interact. energy: -1.868 local terms energy: -195.671802 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -600.002125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.002125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.468760 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -176.848 Base-Backbone interact. energy: -0.851 local terms energy: -193.700184 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -58.867 Dist. restrs. and SS energy: 2.467 (S_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: 19 Temperature: 1.150000 Total energy: -577.181676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.181676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.479413 (E_RNA) where: Base-Base interactions energy: -394.740 where: short stacking energy: -167.427 Base-Backbone interact. energy: -1.103 local terms energy: -183.636680 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 2.298 (S_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: 19 Temperature: 1.200000 Total energy: -563.004174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.004174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.928622 (E_RNA) where: Base-Base interactions energy: -378.655 where: short stacking energy: -164.150 Base-Backbone interact. energy: 0.153 local terms energy: -187.426603 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 2.924 (S_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: 19 Temperature: 1.250000 Total energy: -549.736840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.736840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.327522 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -166.983 Base-Backbone interact. energy: -1.383 local terms energy: -165.681269 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -490.999392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.999392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.378990 (E_RNA) where: Base-Base interactions energy: -325.910 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.355 local terms energy: -168.114107 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 3.380 (S_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: 19 Temperature: 1.350000 Total energy: -469.396682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.396682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.282681 (E_RNA) where: Base-Base interactions energy: -323.171 where: short stacking energy: -137.740 Base-Backbone interact. energy: 0.344 local terms energy: -150.455488 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -635.553005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.553005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.183790 (E_RNA) where: Base-Base interactions energy: -426.198 where: short stacking energy: -196.505 Base-Backbone interact. energy: 0.200 local terms energy: -211.185937 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -622.384751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.384751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.869824 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -197.405 Base-Backbone interact. energy: 0.508 local terms energy: -189.174008 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -622.121818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.121818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.062694 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -187.240 Base-Backbone interact. energy: 0.624 local terms energy: -202.451710 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -56.885 Dist. restrs. and SS energy: 1.941 (S_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: 20 Temperature: 1.050000 Total energy: -606.359592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.359592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.529084 (E_RNA) where: Base-Base interactions energy: -427.759 where: short stacking energy: -182.672 Base-Backbone interact. energy: 0.493 local terms energy: -182.263158 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -602.316298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.316298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.598513 (E_RNA) where: Base-Base interactions energy: -417.171 where: short stacking energy: -186.634 Base-Backbone interact. energy: -0.367 local terms energy: -186.059918 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -53.558 Dist. restrs. and SS energy: 1.282 (S_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: 20 Temperature: 1.150000 Total energy: -579.178384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992081 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.301 local terms energy: -188.017262 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -536.364251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.364251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.710620 (E_RNA) where: Base-Base interactions energy: -364.557 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.176 local terms energy: -173.977683 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 2.346 (S_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: 20 Temperature: 1.250000 Total energy: -523.838350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.838350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.530794 (E_RNA) where: Base-Base interactions energy: -359.557 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.591 local terms energy: -166.382961 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -513.100236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.100236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.968323 (E_RNA) where: Base-Base interactions energy: -343.570 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.702 local terms energy: -172.696305 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -463.765786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.765786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.594681 (E_RNA) where: Base-Base interactions energy: -320.123 where: short stacking energy: -147.705 Base-Backbone interact. energy: 0.236 local terms energy: -148.708005 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -658.223860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.223860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.880820 (E_RNA) where: Base-Base interactions energy: -439.459 where: short stacking energy: -203.028 Base-Backbone interact. energy: -1.192 local terms energy: -220.229877 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -633.362969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.362969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.279192 (E_RNA) where: Base-Base interactions energy: -421.356 where: short stacking energy: -195.804 Base-Backbone interact. energy: -0.143 local terms energy: -213.780253 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -632.491295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.491295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.188615 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -186.382 Base-Backbone interact. energy: -0.323 local terms energy: -214.193230 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -62.523 Dist. restrs. and SS energy: 2.697 (S_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: 21 Temperature: 1.050000 Total energy: -610.238346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.238346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.557256 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -168.495 Base-Backbone interact. energy: -1.140 local terms energy: -210.007463 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -57.960 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -581.903052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.903052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.292143 (E_RNA) where: Base-Base interactions energy: -394.597 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.336 local terms energy: -190.359011 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -58.020 Dist. restrs. and SS energy: 3.389 (S_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: 21 Temperature: 1.150000 Total energy: -572.646041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.646041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752432 (E_RNA) where: Base-Base interactions energy: -392.854 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.426 local terms energy: -181.472734 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -545.112982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.112982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.264611 (E_RNA) where: Base-Base interactions energy: -367.633 where: short stacking energy: -150.691 Base-Backbone interact. energy: 0.739 local terms energy: -180.370107 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 2.152 (S_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: 21 Temperature: 1.250000 Total energy: -492.144654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.144654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.461265 (E_RNA) where: Base-Base interactions energy: -325.632 where: short stacking energy: -153.061 Base-Backbone interact. energy: -1.710 local terms energy: -170.119520 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 5.317 (S_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: 21 Temperature: 1.300000 Total energy: -519.070991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.070991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542918 (E_RNA) where: Base-Base interactions energy: -361.517 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.150 local terms energy: -159.876045 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -449.691248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.691248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.103197 (E_RNA) where: Base-Base interactions energy: -329.092 where: short stacking energy: -127.107 Base-Backbone interact. energy: -1.198 local terms energy: -126.813157 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -654.482663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.482663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.543816 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -192.784 Base-Backbone interact. energy: -0.559 local terms energy: -216.131996 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -639.461662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.461662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.599532 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -193.968 Base-Backbone interact. energy: -0.424 local terms energy: -206.671295 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -61.667 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -624.919552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.919552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.092431 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -183.881 Base-Backbone interact. energy: -0.329 local terms energy: -217.333661 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -60.281 Dist. restrs. and SS energy: 2.173 (S_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: 22 Temperature: 1.050000 Total energy: -590.807348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.807348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.636633 (E_RNA) where: Base-Base interactions energy: -403.301 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.034 local terms energy: -190.302049 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. 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: -580.386226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.230192 (E_RNA) where: Base-Base interactions energy: -392.531 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.136 local terms energy: -189.562680 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -554.782468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.782468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245522 (E_RNA) where: Base-Base interactions energy: -363.346 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.934 local terms energy: -192.965041 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -53.570 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -567.663137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.663137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007210 (E_RNA) where: Base-Base interactions energy: -395.684 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.092 local terms energy: -174.231156 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -517.790301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.790301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.461949 (E_RNA) where: Base-Base interactions energy: -351.293 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.271 local terms energy: -168.898680 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -537.355342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.355342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.740777 (E_RNA) where: Base-Base interactions energy: -366.624 where: short stacking energy: -167.371 Base-Backbone interact. energy: 0.130 local terms energy: -173.246420 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -467.399223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.399223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.248204 (E_RNA) where: Base-Base interactions energy: -318.249 where: short stacking energy: -127.015 Base-Backbone interact. energy: -0.708 local terms energy: -151.290742 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -662.109845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.109845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.879697 (E_RNA) where: Base-Base interactions energy: -456.251 where: short stacking energy: -199.021 Base-Backbone interact. energy: 0.813 local terms energy: -209.441749 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -631.446032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.446032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.838766 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -185.733 Base-Backbone interact. energy: -0.088 local terms energy: -203.848589 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -622.893426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.893426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.067185 (E_RNA) where: Base-Base interactions energy: -422.179 where: short stacking energy: -193.272 Base-Backbone interact. energy: -1.046 local terms energy: -201.842221 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -56.377 Dist. restrs. and SS energy: 2.174 (S_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: 23 Temperature: 1.050000 Total energy: -609.616557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.616557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.168351 (E_RNA) where: Base-Base interactions energy: -422.248 where: short stacking energy: -180.690 Base-Backbone interact. energy: -0.261 local terms energy: -188.659145 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -581.135406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.135406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.606253 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -179.783 Base-Backbone interact. energy: -0.127 local terms energy: -174.256786 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -566.911560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.654303 (E_RNA) where: Base-Base interactions energy: -382.989 where: short stacking energy: -154.861 Base-Backbone interact. energy: 0.521 local terms energy: -187.186188 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -525.058741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.058741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.853464 (E_RNA) where: Base-Base interactions energy: -372.563 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.724 local terms energy: -154.566263 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -512.013039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.013039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.725880 (E_RNA) where: Base-Base interactions energy: -350.442 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.533 local terms energy: -163.750977 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -517.240253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.240253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.241978 (E_RNA) where: Base-Base interactions energy: -343.632 where: short stacking energy: -148.974 Base-Backbone interact. energy: 0.031 local terms energy: -176.641069 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -471.461285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.461285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.655955 (E_RNA) where: Base-Base interactions energy: -322.889 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.548 local terms energy: -153.218872 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -645.855896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.855896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.559375 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -196.474 Base-Backbone interact. energy: -0.737 local terms energy: -209.427368 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -57.820 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -631.237976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.237976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.677829 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -178.081 Base-Backbone interact. energy: -0.933 local terms energy: -209.682618 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -62.551 Dist. restrs. and SS energy: 2.440 (S_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: 24 Temperature: 1.000000 Total energy: -615.544194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.544194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.937034 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.740 local terms energy: -204.938521 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -55.097 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -607.036315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.036315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.964975 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -184.251 Base-Backbone interact. energy: -0.105 local terms energy: -194.554110 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -586.311843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.311843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.893610 (E_RNA) where: Base-Base interactions energy: -397.670 where: short stacking energy: -174.767 Base-Backbone interact. energy: -0.021 local terms energy: -192.202667 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -54.279 Dist. restrs. and SS energy: 3.582 (S_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: 24 Temperature: 1.150000 Total energy: -563.125977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.125977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352877 (E_RNA) where: Base-Base interactions energy: -376.235 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.078 local terms energy: -189.040352 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -518.262835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.262835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.244710 (E_RNA) where: Base-Base interactions energy: -351.120 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.101 local terms energy: -168.024048 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -496.868746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.868746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.770417 (E_RNA) where: Base-Base interactions energy: -328.060 where: short stacking energy: -149.771 Base-Backbone interact. energy: -1.480 local terms energy: -169.229896 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -506.793820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.793820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.874117 (E_RNA) where: Base-Base interactions energy: -337.218 where: short stacking energy: -132.871 Base-Backbone interact. energy: 1.212 local terms energy: -171.868405 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -506.372699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.372699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.992533 (E_RNA) where: Base-Base interactions energy: -336.752 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.217 local terms energy: -171.023133 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -630.150552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.150552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.460859 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -192.295 Base-Backbone interact. energy: -0.635 local terms energy: -202.493980 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -631.161019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.161019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.312886 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -190.099 Base-Backbone interact. energy: -0.592 local terms energy: -212.716154 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -63.089 Dist. restrs. and SS energy: 1.152 (S_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: 25 Temperature: 1.000000 Total energy: -630.885877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.885877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.754664 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -194.735 Base-Backbone interact. energy: -0.100 local terms energy: -205.703306 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -598.255325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.255325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.978031 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -185.048 Base-Backbone interact. energy: -0.027 local terms energy: -193.833848 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -574.821087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.804908 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.398 local terms energy: -189.168505 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.984 (S_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: 25 Temperature: 1.150000 Total energy: -583.199003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.199003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631949 (E_RNA) where: Base-Base interactions energy: -399.848 where: short stacking energy: -169.572 Base-Backbone interact. energy: 0.292 local terms energy: -186.076682 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -558.844080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.844080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.613263 (E_RNA) where: Base-Base interactions energy: -382.178 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.520 local terms energy: -178.915068 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -520.434948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.434948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.205052 (E_RNA) where: Base-Base interactions energy: -361.147 where: short stacking energy: -150.440 Base-Backbone interact. energy: 0.377 local terms energy: -162.434497 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -515.630815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.630815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.969215 (E_RNA) where: Base-Base interactions energy: -350.192 where: short stacking energy: -153.160 Base-Backbone interact. energy: -1.588 local terms energy: -167.188469 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -447.288306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.288306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.066939 (E_RNA) where: Base-Base interactions energy: -295.570 where: short stacking energy: -116.285 Base-Backbone interact. energy: -0.430 local terms energy: -152.066835 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -641.339975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.339975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.047748 (E_RNA) where: Base-Base interactions energy: -433.874 where: short stacking energy: -178.430 Base-Backbone interact. energy: -0.011 local terms energy: -209.162680 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -615.539952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.539952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.850109 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -185.899 Base-Backbone interact. energy: -0.142 local terms energy: -206.847278 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -57.164 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -615.464467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.755105 (E_RNA) where: Base-Base interactions energy: -422.165 where: short stacking energy: -192.167 Base-Backbone interact. energy: -0.075 local terms energy: -195.514285 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -56.379 Dist. restrs. and SS energy: 2.291 (S_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: 26 Temperature: 1.050000 Total energy: -608.533575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.533575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.243170 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -177.422 Base-Backbone interact. energy: 0.274 local terms energy: -212.403478 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -582.574542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.574542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.528748 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -167.509 Base-Backbone interact. energy: 2.317 local terms energy: -197.617721 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -581.149842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.832282 (E_RNA) where: Base-Base interactions energy: -384.217 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.267 local terms energy: -200.348231 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -564.259409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.182166 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.311 local terms energy: -175.767118 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -53.818 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -545.704208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.704208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.367695 (E_RNA) where: Base-Base interactions energy: -378.116 where: short stacking energy: -152.669 Base-Backbone interact. energy: 0.218 local terms energy: -169.469994 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -534.188026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.188026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.081473 (E_RNA) where: Base-Base interactions energy: -353.481 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.213 local terms energy: -183.387026 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -438.495760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.495760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.397238 (E_RNA) where: Base-Base interactions energy: -295.706 where: short stacking energy: -108.338 Base-Backbone interact. energy: 0.354 local terms energy: -150.045125 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -647.676860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.676860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.978000 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -199.661 Base-Backbone interact. energy: -0.110 local terms energy: -208.856928 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -639.089492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.089492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.851912 (E_RNA) where: Base-Base interactions energy: -443.081 where: short stacking energy: -193.288 Base-Backbone interact. energy: 0.030 local terms energy: -198.800788 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -625.346845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.346845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.999468 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -188.401 Base-Backbone interact. energy: -0.443 local terms energy: -193.490380 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -57.514 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -603.675786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.675786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237460 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -179.411 Base-Backbone interact. energy: -0.322 local terms energy: -192.917051 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 1.562 (S_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: 27 Temperature: 1.100000 Total energy: -616.792033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.792033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.873585 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -176.780 Base-Backbone interact. energy: -0.278 local terms energy: -205.095299 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -557.826314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.161130 (E_RNA) where: Base-Base interactions energy: -383.635 where: short stacking energy: -164.560 Base-Backbone interact. energy: 0.165 local terms energy: -177.690524 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -581.608929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632124 (E_RNA) where: Base-Base interactions energy: -397.250 where: short stacking energy: -174.083 Base-Backbone interact. energy: -0.690 local terms energy: -185.692793 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -539.333571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.333571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792501 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -166.932 Base-Backbone interact. energy: 0.355 local terms energy: -167.214471 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -509.386562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.386562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.146506 (E_RNA) where: Base-Base interactions energy: -341.910 where: short stacking energy: -134.129 Base-Backbone interact. energy: -0.575 local terms energy: -168.661368 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -445.856905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.856905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.717203 (E_RNA) where: Base-Base interactions energy: -294.080 where: short stacking energy: -133.955 Base-Backbone interact. energy: 1.663 local terms energy: -155.300213 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -644.137398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.137398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.089549 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -201.471 Base-Backbone interact. energy: -0.135 local terms energy: -209.402817 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -647.280832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.280832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.804525 (E_RNA) where: Base-Base interactions energy: -443.651 where: short stacking energy: -194.237 Base-Backbone interact. energy: 0.285 local terms energy: -205.438783 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -620.244725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.244725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.169027 (E_RNA) where: Base-Base interactions energy: -421.592 where: short stacking energy: -189.458 Base-Backbone interact. energy: -0.043 local terms energy: -200.533487 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. 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: -615.094408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.094408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.517430 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -188.312 Base-Backbone interact. energy: -0.070 local terms energy: -202.174096 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: 2.423 (S_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: 28 Temperature: 1.100000 Total energy: -575.993225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.993225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.032293 (E_RNA) where: Base-Base interactions energy: -389.758 where: short stacking energy: -174.834 Base-Backbone interact. energy: 0.867 local terms energy: -189.141423 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -556.977266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.977266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566904 (E_RNA) where: Base-Base interactions energy: -390.348 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.231 local terms energy: -168.987518 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -562.216656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.739856 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -182.311 Base-Backbone interact. energy: -0.190 local terms energy: -167.634162 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -558.516244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.516244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.065792 (E_RNA) where: Base-Base interactions energy: -374.197 where: short stacking energy: -158.956 Base-Backbone interact. energy: 0.816 local terms energy: -186.685067 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -504.641366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.641366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.156372 (E_RNA) where: Base-Base interactions energy: -346.625 where: short stacking energy: -147.598 Base-Backbone interact. energy: 2.521 local terms energy: -163.052062 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -391.512489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.512489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.551821 (E_RNA) where: Base-Base interactions energy: -267.907 where: short stacking energy: -111.542 Base-Backbone interact. energy: 2.868 local terms energy: -134.513564 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -3.034 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -644.626122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.626122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.360110 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -205.381 Base-Backbone interact. energy: -0.338 local terms energy: -210.953601 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -644.934836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.934836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.875726 (E_RNA) where: Base-Base interactions energy: -442.678 where: short stacking energy: -197.910 Base-Backbone interact. energy: -0.108 local terms energy: -204.089463 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -59.854 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -638.662915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.662915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.372630 (E_RNA) where: Base-Base interactions energy: -438.963 where: short stacking energy: -199.155 Base-Backbone interact. energy: -0.106 local terms energy: -202.303874 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. 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: -598.617383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.617383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.266214 (E_RNA) where: Base-Base interactions energy: -409.936 where: short stacking energy: -178.374 Base-Backbone interact. energy: 0.408 local terms energy: -191.738431 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -57.378 Dist. restrs. and SS energy: 2.649 (S_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: 29 Temperature: 1.100000 Total energy: -575.157231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468667 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.113 local terms energy: -182.036862 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -580.566855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.566855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.979804 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -173.547 Base-Backbone interact. energy: -1.305 local terms energy: -186.109684 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -550.857895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.857895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.052249 (E_RNA) where: Base-Base interactions energy: -368.377 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.456 local terms energy: -184.219693 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -534.755878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.755878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.700205 (E_RNA) where: Base-Base interactions energy: -365.126 where: short stacking energy: -170.475 Base-Backbone interact. energy: 3.280 local terms energy: -178.854267 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -54.035 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -497.382989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.382989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.457844 (E_RNA) where: Base-Base interactions energy: -350.102 where: short stacking energy: -142.289 Base-Backbone interact. energy: -0.065 local terms energy: -149.289923 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -444.371036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.371036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.091197 (E_RNA) where: Base-Base interactions energy: -290.719 where: short stacking energy: -113.953 Base-Backbone interact. energy: 0.675 local terms energy: -157.047406 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -658.836986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.836986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.078280 (E_RNA) where: Base-Base interactions energy: -449.612 where: short stacking energy: -202.876 Base-Backbone interact. energy: -0.869 local terms energy: -209.597579 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -63.857 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -645.269754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.269754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.139027 (E_RNA) where: Base-Base interactions energy: -437.156 where: short stacking energy: -184.883 Base-Backbone interact. energy: -0.387 local terms energy: -211.596078 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -58.950 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -609.534327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.534327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.775079 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -184.728 Base-Backbone interact. energy: -0.452 local terms energy: -183.229417 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -608.790750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.790750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.540534 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -196.794 Base-Backbone interact. energy: 0.707 local terms energy: -203.152576 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -611.638336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.638336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.437651 (E_RNA) where: Base-Base interactions energy: -419.795 where: short stacking energy: -191.194 Base-Backbone interact. energy: 0.657 local terms energy: -194.299112 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -58.507 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -605.209875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.195154 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -173.652 Base-Backbone interact. energy: -0.015 local terms energy: -193.442122 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -561.068816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.068816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.128752 (E_RNA) where: Base-Base interactions energy: -361.892 where: short stacking energy: -160.525 Base-Backbone interact. energy: 0.048 local terms energy: -201.285030 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -534.714749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.714749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.583434 (E_RNA) where: Base-Base interactions energy: -364.942 where: short stacking energy: -157.859 Base-Backbone interact. energy: 0.180 local terms energy: -172.821064 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -484.627181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.627181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.110374 (E_RNA) where: Base-Base interactions energy: -333.747 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.478 local terms energy: -151.885490 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -483.511789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.511789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.949788 (E_RNA) where: Base-Base interactions energy: -330.321 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.383 local terms energy: -153.245879 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -663.695490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.695490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.151538 (E_RNA) where: Base-Base interactions energy: -453.187 where: short stacking energy: -196.598 Base-Backbone interact. energy: -0.369 local terms energy: -212.595040 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -640.906448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.906448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.116975 (E_RNA) where: Base-Base interactions energy: -442.263 where: short stacking energy: -189.649 Base-Backbone interact. energy: 1.088 local terms energy: -202.942346 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -54.612 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -636.731967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.731967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.868167 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -189.533 Base-Backbone interact. energy: -1.498 local terms energy: -206.558971 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -64.161 Dist. restrs. and SS energy: 3.136 (S_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: 31 Temperature: 1.050000 Total energy: -602.220238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.601451 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -177.632 Base-Backbone interact. energy: -0.277 local terms energy: -193.529039 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -578.649745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.649745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769222 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.164 local terms energy: -190.571843 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -580.569485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.569485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.288801 (E_RNA) where: Base-Base interactions energy: -395.928 where: short stacking energy: -183.424 Base-Backbone interact. energy: 0.414 local terms energy: -186.774658 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -564.569572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.569572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339742 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.255 local terms energy: -173.331487 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -520.702573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.702573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.530630 (E_RNA) where: Base-Base interactions energy: -354.947 where: short stacking energy: -136.874 Base-Backbone interact. energy: -1.980 local terms energy: -164.603514 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -535.399524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.399524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.961821 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -158.875 Base-Backbone interact. energy: 0.783 local terms energy: -164.688705 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -501.388989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.388989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.873466 (E_RNA) where: Base-Base interactions energy: -341.178 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.145 local terms energy: -162.549969 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -647.388549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.388549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.822205 (E_RNA) where: Base-Base interactions energy: -450.015 where: short stacking energy: -206.723 Base-Backbone interact. energy: -1.538 local terms energy: -198.269594 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -58.680 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -649.558831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.558831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.660883 (E_RNA) where: Base-Base interactions energy: -436.721 where: short stacking energy: -201.902 Base-Backbone interact. energy: -0.374 local terms energy: -214.566400 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: 2.102 (S_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: 32 Temperature: 1.000000 Total energy: -632.103046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.103046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.083377 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -201.927 Base-Backbone interact. energy: -0.213 local terms energy: -199.436480 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -56.817 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. 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: -607.521074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.521074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.537147 (E_RNA) where: Base-Base interactions energy: -404.013 where: short stacking energy: -181.741 Base-Backbone interact. energy: -0.013 local terms energy: -205.511096 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -59.852 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -588.938070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458114 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.635 local terms energy: -192.479653 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 1.520 (S_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: 32 Temperature: 1.150000 Total energy: -582.717706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.717706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877177 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -167.546 Base-Backbone interact. energy: -1.082 local terms energy: -187.304754 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -542.272362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.272362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089564 (E_RNA) where: Base-Base interactions energy: -378.891 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.436 local terms energy: -164.762169 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -540.369575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.369575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.781041 (E_RNA) where: Base-Base interactions energy: -377.445 where: short stacking energy: -158.663 Base-Backbone interact. energy: 1.609 local terms energy: -165.944904 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -531.207584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.207584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.828973 (E_RNA) where: Base-Base interactions energy: -366.356 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.448 local terms energy: -167.024908 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -523.144577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.144577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.967749 (E_RNA) where: Base-Base interactions energy: -356.932 where: short stacking energy: -146.302 Base-Backbone interact. energy: 0.314 local terms energy: -168.349460 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -656.157388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.157388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.368925 (E_RNA) where: Base-Base interactions energy: -451.134 where: short stacking energy: -212.650 Base-Backbone interact. energy: -0.024 local terms energy: -206.210884 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -625.193269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.193269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.627860 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -193.732 Base-Backbone interact. energy: -0.031 local terms energy: -208.076110 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -625.554196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.554196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.727696 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -188.753 Base-Backbone interact. energy: -0.009 local terms energy: -194.890545 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -59.256 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -596.557634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.557634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340443 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.733 local terms energy: -202.774188 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. 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: -590.865655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.181075 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -173.721 Base-Backbone interact. energy: -0.004 local terms energy: -190.195134 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 1.315 (S_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: 33 Temperature: 1.150000 Total energy: -570.157168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.157168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.040018 (E_RNA) where: Base-Base interactions energy: -383.385 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.756 local terms energy: -187.898646 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -554.579771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.579771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226210 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.332 local terms energy: -163.395166 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 1.646 (S_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: 33 Temperature: 1.250000 Total energy: -510.071488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.071488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.842391 (E_RNA) where: Base-Base interactions energy: -359.278 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.036 local terms energy: -152.529066 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 1.771 (S_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: 33 Temperature: 1.300000 Total energy: -523.764896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.764896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.975450 (E_RNA) where: Base-Base interactions energy: -351.215 where: short stacking energy: -152.066 Base-Backbone interact. energy: 2.082 local terms energy: -177.842611 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -488.833497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.833497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.684039 (E_RNA) where: Base-Base interactions energy: -343.966 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.255 local terms energy: -147.463307 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -663.234671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.234671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.118209 (E_RNA) where: Base-Base interactions energy: -452.466 where: short stacking energy: -204.963 Base-Backbone interact. energy: -0.221 local terms energy: -212.431935 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -62.425 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -624.072657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.072657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.848936 (E_RNA) where: Base-Base interactions energy: -424.211 where: short stacking energy: -196.026 Base-Backbone interact. energy: -0.144 local terms energy: -201.493792 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -61.798 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -642.562140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.562140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.260179 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -199.349 Base-Backbone interact. energy: -0.048 local terms energy: -205.358384 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -605.636080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.636080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289679 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -189.547 Base-Backbone interact. energy: -1.225 local terms energy: -185.956740 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -590.439285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.629000 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -176.861 Base-Backbone interact. energy: -0.297 local terms energy: -199.630107 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: 2.190 (S_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: 34 Temperature: 1.150000 Total energy: -598.402401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.402401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742148 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -187.259 Base-Backbone interact. energy: 1.867 local terms energy: -185.478916 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -532.497272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.497272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.500797 (E_RNA) where: Base-Base interactions energy: -368.561 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.820 local terms energy: -166.119884 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 3.004 (S_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: 34 Temperature: 1.250000 Total energy: -509.507132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.507132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.183090 (E_RNA) where: Base-Base interactions energy: -344.647 where: short stacking energy: -136.761 Base-Backbone interact. energy: -0.370 local terms energy: -166.166926 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 1.676 (S_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: 34 Temperature: 1.300000 Total energy: -533.821482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.022846 (E_RNA) where: Base-Base interactions energy: -356.432 where: short stacking energy: -155.945 Base-Backbone interact. energy: 2.273 local terms energy: -180.863216 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 1.201 (S_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: 34 Temperature: 1.350000 Total energy: -462.564110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.564110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.719975 (E_RNA) where: Base-Base interactions energy: -318.385 where: short stacking energy: -123.307 Base-Backbone interact. energy: 0.957 local terms energy: -151.291799 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -666.684320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.684320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.538874 (E_RNA) where: Base-Base interactions energy: -452.801 where: short stacking energy: -203.927 Base-Backbone interact. energy: -0.351 local terms energy: -214.386236 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -641.663201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.663201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.068866 (E_RNA) where: Base-Base interactions energy: -446.609 where: short stacking energy: -199.761 Base-Backbone interact. energy: -0.012 local terms energy: -196.448394 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: 1.406 (S_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: 35 Temperature: 1.000000 Total energy: -622.927759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.927759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.857614 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -187.358 Base-Backbone interact. energy: -0.207 local terms energy: -215.988808 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -63.544 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -589.804021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.804021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.621011 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -184.876 Base-Backbone interact. energy: 1.044 local terms energy: -195.265243 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -601.329561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.329561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.776411 (E_RNA) where: Base-Base interactions energy: -407.625 where: short stacking energy: -188.767 Base-Backbone interact. energy: 1.546 local terms energy: -197.696660 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 2.447 (S_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: 35 Temperature: 1.150000 Total energy: -550.153840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.153840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.038983 (E_RNA) where: Base-Base interactions energy: -368.812 where: short stacking energy: -159.238 Base-Backbone interact. energy: 0.210 local terms energy: -185.436786 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -546.542065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.140372 (E_RNA) where: Base-Base interactions energy: -368.065 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.129 local terms energy: -179.947002 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 1.598 (S_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: 35 Temperature: 1.250000 Total energy: -529.674231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.674231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.900777 (E_RNA) where: Base-Base interactions energy: -373.136 where: short stacking energy: -167.905 Base-Backbone interact. energy: 0.021 local terms energy: -157.786300 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -492.860777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.860777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.018177 (E_RNA) where: Base-Base interactions energy: -334.086 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.368 local terms energy: -159.564694 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 1.157 (S_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: 35 Temperature: 1.350000 Total energy: -429.195367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.195367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.020202 (E_RNA) where: Base-Base interactions energy: -306.350 where: short stacking energy: -121.358 Base-Backbone interact. energy: 0.531 local terms energy: -126.200855 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -668.817112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.817112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.608931 (E_RNA) where: Base-Base interactions energy: -453.387 where: short stacking energy: -211.453 Base-Backbone interact. energy: -0.584 local terms energy: -216.637916 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -648.349767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.349767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.913500 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -193.801 Base-Backbone interact. energy: -0.147 local terms energy: -214.583452 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -66.662 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -604.730185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.730185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.679233 (E_RNA) where: Base-Base interactions energy: -405.679 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.473 local terms energy: -200.526972 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 1.949 (S_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: 36 Temperature: 1.050000 Total energy: -608.464766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.464766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.379732 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -182.120 Base-Backbone interact. energy: 2.361 local terms energy: -199.974592 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -60.339 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -596.483551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.483551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.977639 (E_RNA) where: Base-Base interactions energy: -413.946 where: short stacking energy: -178.517 Base-Backbone interact. energy: -0.935 local terms energy: -185.096301 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -57.409 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -563.258701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.258701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279418 (E_RNA) where: Base-Base interactions energy: -392.726 where: short stacking energy: -168.701 Base-Backbone interact. energy: 0.147 local terms energy: -172.700622 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -570.144066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.687381 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.464 local terms energy: -182.936195 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -524.835382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.835382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.190342 (E_RNA) where: Base-Base interactions energy: -359.678 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.351 local terms energy: -166.161155 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 1.355 (S_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: 36 Temperature: 1.300000 Total energy: -468.223872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.223872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.740431 (E_RNA) where: Base-Base interactions energy: -315.252 where: short stacking energy: -134.073 Base-Backbone interact. energy: -0.935 local terms energy: -154.552910 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -462.055299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.055299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.217622 (E_RNA) where: Base-Base interactions energy: -307.615 where: short stacking energy: -144.405 Base-Backbone interact. energy: 0.673 local terms energy: -159.275364 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -659.336358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.336358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.470485 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -193.085 Base-Backbone interact. energy: 0.334 local terms energy: -217.034401 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -653.878496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.878496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.990363 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -209.164 Base-Backbone interact. energy: 1.183 local terms energy: -212.900831 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -617.771145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.771145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.610655 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -192.982 Base-Backbone interact. energy: -0.306 local terms energy: -199.048625 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -57.758 Dist. restrs. and SS energy: 2.840 (S_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: 37 Temperature: 1.050000 Total energy: -577.448283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761681 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -168.281 Base-Backbone interact. energy: 0.072 local terms energy: -191.241753 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -589.441970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.441970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.054386 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -169.754 Base-Backbone interact. energy: 0.705 local terms energy: -192.111806 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -572.534963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.534963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011933 (E_RNA) where: Base-Base interactions energy: -394.409 where: short stacking energy: -182.687 Base-Backbone interact. energy: -0.123 local terms energy: -180.479608 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -56.708 Dist. restrs. and SS energy: 2.477 (S_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: 37 Temperature: 1.200000 Total energy: -573.203016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080089 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -179.167 Base-Backbone interact. energy: -0.471 local terms energy: -190.809751 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 2.877 (S_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: 37 Temperature: 1.250000 Total energy: -531.736709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.736709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.333771 (E_RNA) where: Base-Base interactions energy: -356.297 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.192 local terms energy: -177.845421 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 2.597 (S_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: 37 Temperature: 1.300000 Total energy: -506.665023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.665023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.387522 (E_RNA) where: Base-Base interactions energy: -340.132 where: short stacking energy: -152.459 Base-Backbone interact. energy: 0.145 local terms energy: -167.400972 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -497.729085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.729085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.888594 (E_RNA) where: Base-Base interactions energy: -341.035 where: short stacking energy: -146.810 Base-Backbone interact. energy: 1.839 local terms energy: -160.692813 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -650.605533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.605533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.895028 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -206.174 Base-Backbone interact. energy: -0.323 local terms energy: -223.071577 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -63.623 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -655.810787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.810787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.079664 (E_RNA) where: Base-Base interactions energy: -457.279 where: short stacking energy: -198.868 Base-Backbone interact. energy: -0.960 local terms energy: -199.841052 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -63.172 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -613.196042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.196042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.046859 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.124 local terms energy: -216.602230 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: 1.851 (S_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: 38 Temperature: 1.050000 Total energy: -609.969914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.969914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.639891 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -186.887 Base-Backbone interact. energy: -0.743 local terms energy: -195.191515 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -592.609001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.774488 (E_RNA) where: Base-Base interactions energy: -414.267 where: short stacking energy: -183.593 Base-Backbone interact. energy: -0.070 local terms energy: -179.437445 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -565.248845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.248845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.379591 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.429 local terms energy: -185.280520 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 2.131 (S_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: 38 Temperature: 1.200000 Total energy: -563.465288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.296612 (E_RNA) where: Base-Base interactions energy: -391.063 where: short stacking energy: -183.113 Base-Backbone interact. energy: 1.740 local terms energy: -176.974299 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 2.831 (S_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: 38 Temperature: 1.250000 Total energy: -531.350536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.350536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.949822 (E_RNA) where: Base-Base interactions energy: -364.251 where: short stacking energy: -152.654 Base-Backbone interact. energy: 3.622 local terms energy: -173.320731 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -509.330383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.330383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.637507 (E_RNA) where: Base-Base interactions energy: -344.615 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.189 local terms energy: -167.833651 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 3.307 (S_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: 38 Temperature: 1.350000 Total energy: -407.727332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.727332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.732337 (E_RNA) where: Base-Base interactions energy: -267.955 where: short stacking energy: -89.417 Base-Backbone interact. energy: -0.094 local terms energy: -142.684034 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -648.605613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.605613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.154870 (E_RNA) where: Base-Base interactions energy: -438.907 where: short stacking energy: -194.552 Base-Backbone interact. energy: -0.312 local terms energy: -210.935392 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -637.590428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.590428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.522227 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -203.441 Base-Backbone interact. energy: -0.125 local terms energy: -197.326584 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -68.057 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -632.947542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.947542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.229414 (E_RNA) where: Base-Base interactions energy: -427.789 where: short stacking energy: -194.527 Base-Backbone interact. energy: -0.213 local terms energy: -207.228005 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -63.343 Dist. restrs. and SS energy: 2.282 (S_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: 39 Temperature: 1.050000 Total energy: -605.172372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.172372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.509796 (E_RNA) where: Base-Base interactions energy: -389.396 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.840 local terms energy: -217.274159 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. 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: -584.654038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.654038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063688 (E_RNA) where: Base-Base interactions energy: -388.437 where: short stacking energy: -177.353 Base-Backbone interact. energy: 0.245 local terms energy: -197.872094 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -55.617 Dist. restrs. and SS energy: 1.410 (S_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: 39 Temperature: 1.150000 Total energy: -575.219803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.219803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.151137 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -183.082 Base-Backbone interact. energy: 0.743 local terms energy: -182.348095 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -588.109935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.109935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257209 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.460 local terms energy: -195.104206 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: 2.147 (S_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: 39 Temperature: 1.250000 Total energy: -533.793724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.793724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.325786 (E_RNA) where: Base-Base interactions energy: -360.844 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.612 local terms energy: -172.870691 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.532 (S_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: 39 Temperature: 1.300000 Total energy: -518.894307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.894307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.166658 (E_RNA) where: Base-Base interactions energy: -362.914 where: short stacking energy: -155.324 Base-Backbone interact. energy: 0.618 local terms energy: -158.871114 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 2.272 (S_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: 39 Temperature: 1.350000 Total energy: -439.693963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.693963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.906669 (E_RNA) where: Base-Base interactions energy: -283.657 where: short stacking energy: -117.772 Base-Backbone interact. energy: -0.698 local terms energy: -161.551157 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -670.652765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.652765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.109900 (E_RNA) where: Base-Base interactions energy: -455.191 where: short stacking energy: -207.127 Base-Backbone interact. energy: -1.309 local terms energy: -216.609917 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -66.086 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -620.510559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.510559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.752262 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -196.093 Base-Backbone interact. energy: -0.005 local terms energy: -198.696272 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -624.081810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.081810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.191482 (E_RNA) where: Base-Base interactions energy: -431.931 where: short stacking energy: -197.637 Base-Backbone interact. energy: -0.006 local terms energy: -195.254689 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 3.110 (S_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: 40 Temperature: 1.050000 Total energy: -608.524472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.524472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.111394 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -189.499 Base-Backbone interact. energy: -1.552 local terms energy: -185.045345 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. 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: -597.754595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.754595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848426 (E_RNA) where: Base-Base interactions energy: -399.312 where: short stacking energy: -179.329 Base-Backbone interact. energy: -0.705 local terms energy: -200.831893 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -58.483 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -575.503685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.503685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.818813 (E_RNA) where: Base-Base interactions energy: -399.098 where: short stacking energy: -180.720 Base-Backbone interact. energy: -0.156 local terms energy: -178.564527 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 2.315 (S_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: 40 Temperature: 1.200000 Total energy: -549.855876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.855876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.641673 (E_RNA) where: Base-Base interactions energy: -373.580 where: short stacking energy: -155.520 Base-Backbone interact. energy: -1.256 local terms energy: -175.805624 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -578.288448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.197988 (E_RNA) where: Base-Base interactions energy: -378.894 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.662 local terms energy: -201.641955 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -512.708042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.708042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.996128 (E_RNA) where: Base-Base interactions energy: -341.142 where: short stacking energy: -151.570 Base-Backbone interact. energy: 0.636 local terms energy: -173.489661 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -454.341197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.341197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.544226 (E_RNA) where: Base-Base interactions energy: -322.705 where: short stacking energy: -128.603 Base-Backbone interact. energy: 4.099 local terms energy: -140.937575 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -652.607798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.607798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.690816 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -202.498 Base-Backbone interact. energy: -0.001 local terms energy: -217.678694 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -632.912660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.912660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.512039 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -185.419 Base-Backbone interact. energy: -0.815 local terms energy: -206.394495 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -57.577 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -610.782064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.782064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.441882 (E_RNA) where: Base-Base interactions energy: -415.858 where: short stacking energy: -183.745 Base-Backbone interact. energy: -0.079 local terms energy: -197.505265 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 2.660 (S_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: 41 Temperature: 1.050000 Total energy: -605.241595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.241595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.243096 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -183.612 Base-Backbone interact. energy: -0.239 local terms energy: -190.310997 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. 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: -582.742135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.742135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.389508 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.042 local terms energy: -194.226090 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -579.823655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.823655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104981 (E_RNA) where: Base-Base interactions energy: -389.863 where: short stacking energy: -178.276 Base-Backbone interact. energy: -0.237 local terms energy: -192.004730 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -539.180697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.180697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.482770 (E_RNA) where: Base-Base interactions energy: -360.537 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.117 local terms energy: -180.827802 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -540.597644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.597644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.331129 (E_RNA) where: Base-Base interactions energy: -371.057 where: short stacking energy: -168.546 Base-Backbone interact. energy: -1.275 local terms energy: -169.998596 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -561.007455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.007455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.487663 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -158.881 Base-Backbone interact. energy: 0.777 local terms energy: -179.017880 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -423.419581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.419581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.086412 (E_RNA) where: Base-Base interactions energy: -299.414 where: short stacking energy: -107.676 Base-Backbone interact. energy: -0.195 local terms energy: -127.477477 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -650.587139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.587139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.992988 (E_RNA) where: Base-Base interactions energy: -446.144 where: short stacking energy: -202.782 Base-Backbone interact. energy: 0.221 local terms energy: -208.070469 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -63.303 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -639.215914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.215914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.197757 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -185.098 Base-Backbone interact. energy: 0.142 local terms energy: -224.549735 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: 1.982 (S_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: 42 Temperature: 1.000000 Total energy: -625.296610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.296610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.943967 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -179.974 Base-Backbone interact. energy: -1.263 local terms energy: -217.427289 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -59.242 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -604.523322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.523322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.323457 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -184.488 Base-Backbone interact. energy: 0.920 local terms energy: -199.489142 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -605.812875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.812875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.591032 (E_RNA) where: Base-Base interactions energy: -392.089 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.994 local terms energy: -213.508690 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -60.260 Dist. restrs. and SS energy: 0.778 (S_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: 42 Temperature: 1.150000 Total energy: -574.329602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.329602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.892343 (E_RNA) where: Base-Base interactions energy: -386.076 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.366 local terms energy: -189.450040 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -543.862264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.862264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.969395 (E_RNA) where: Base-Base interactions energy: -358.697 where: short stacking energy: -164.055 Base-Backbone interact. energy: 0.528 local terms energy: -187.800015 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -542.494871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.494871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527029 (E_RNA) where: Base-Base interactions energy: -373.721 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.578 local terms energy: -171.228224 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -538.573592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.573592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.273595 (E_RNA) where: Base-Base interactions energy: -370.432 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.347 local terms energy: -169.493696 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -469.895859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.895859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.040013 (E_RNA) where: Base-Base interactions energy: -310.218 where: short stacking energy: -130.359 Base-Backbone interact. energy: -0.925 local terms energy: -161.896396 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -659.963613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.963613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.762224 (E_RNA) where: Base-Base interactions energy: -442.152 where: short stacking energy: -197.691 Base-Backbone interact. energy: -1.084 local terms energy: -219.526130 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -66.247 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -626.980129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.980129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.119776 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -189.300 Base-Backbone interact. energy: -0.118 local terms energy: -198.136593 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -59.500 Dist. restrs. and SS energy: 3.140 (S_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: 43 Temperature: 1.000000 Total energy: -636.789367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.789367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.267956 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -191.594 Base-Backbone interact. energy: -0.438 local terms energy: -199.537606 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -62.770 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -597.104175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.569274 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.631 local terms energy: -198.964368 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -596.524592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.071385 (E_RNA) where: Base-Base interactions energy: -400.333 where: short stacking energy: -185.374 Base-Backbone interact. energy: -0.991 local terms energy: -197.747315 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -590.103080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.103080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.697333 (E_RNA) where: Base-Base interactions energy: -406.900 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.159 local terms energy: -185.638424 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -550.460288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.460288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.544533 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -161.666 Base-Backbone interact. energy: 0.418 local terms energy: -189.264579 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 2.084 (S_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: 43 Temperature: 1.250000 Total energy: -562.701635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969502 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -170.727 Base-Backbone interact. energy: 0.907 local terms energy: -172.314766 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -520.606034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.606034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.020464 (E_RNA) where: Base-Base interactions energy: -340.095 where: short stacking energy: -145.935 Base-Backbone interact. energy: 1.337 local terms energy: -184.261866 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -486.132829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.132829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.658838 (E_RNA) where: Base-Base interactions energy: -321.791 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.870 local terms energy: -166.998254 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -662.557207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.557207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.162701 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -196.712 Base-Backbone interact. energy: -0.723 local terms energy: -225.694197 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -656.497894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.497894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.354248 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -206.472 Base-Backbone interact. energy: -1.489 local terms energy: -215.085917 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -65.814 Dist. restrs. and SS energy: 1.856 (S_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: 44 Temperature: 1.000000 Total energy: -636.119311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.119311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.941847 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -186.530 Base-Backbone interact. energy: 0.365 local terms energy: -202.789200 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -585.132875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.132875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.317870 (E_RNA) where: Base-Base interactions energy: -392.877 where: short stacking energy: -176.234 Base-Backbone interact. energy: 0.039 local terms energy: -195.480160 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -569.586790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.586790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.628073 (E_RNA) where: Base-Base interactions energy: -374.279 where: short stacking energy: -157.832 Base-Backbone interact. energy: 0.169 local terms energy: -199.518182 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 4.041 (S_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: 44 Temperature: 1.150000 Total energy: -596.117885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.117885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.136436 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -165.610 Base-Backbone interact. energy: -1.268 local terms energy: -188.047012 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -583.011062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.011062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.250829 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -176.900 Base-Backbone interact. energy: -0.956 local terms energy: -186.218927 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -536.928412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.928412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.736717 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -167.126 Base-Backbone interact. energy: 2.524 local terms energy: -177.021856 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -55.243 Dist. restrs. and SS energy: 1.808 (S_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: 44 Temperature: 1.300000 Total energy: -488.784563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.784563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.722897 (E_RNA) where: Base-Base interactions energy: -338.716 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.128 local terms energy: -150.878340 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -504.937517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.690992 (E_RNA) where: Base-Base interactions energy: -340.254 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.370 local terms energy: -166.066795 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -660.893631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.893631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.927071 (E_RNA) where: Base-Base interactions energy: -455.162 where: short stacking energy: -206.716 Base-Backbone interact. energy: -0.259 local terms energy: -208.505747 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -626.633962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.633962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.901550 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -180.480 Base-Backbone interact. energy: -0.606 local terms energy: -206.907391 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -628.538155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.538155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.926346 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -176.965 Base-Backbone interact. energy: -1.526 local terms energy: -198.977083 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -58.157 Dist. restrs. and SS energy: 2.388 (S_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: 45 Temperature: 1.050000 Total energy: -596.683118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.683118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581958 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.265 local terms energy: -181.506456 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -582.159544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.145737 (E_RNA) where: Base-Base interactions energy: -389.435 where: short stacking energy: -166.669 Base-Backbone interact. energy: -1.116 local terms energy: -193.594582 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 1.986 (S_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: 45 Temperature: 1.150000 Total energy: -575.937189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.657001 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -176.449 Base-Backbone interact. energy: -0.735 local terms energy: -191.489857 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -558.261345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.261345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.406390 (E_RNA) where: Base-Base interactions energy: -367.435 where: short stacking energy: -160.642 Base-Backbone interact. energy: -1.117 local terms energy: -190.854431 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -548.136162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.136162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.454180 (E_RNA) where: Base-Base interactions energy: -385.663 where: short stacking energy: -154.722 Base-Backbone interact. energy: 1.359 local terms energy: -165.149646 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 1.318 (S_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: 45 Temperature: 1.300000 Total energy: -496.838193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.838193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.198589 (E_RNA) where: Base-Base interactions energy: -339.828 where: short stacking energy: -142.428 Base-Backbone interact. energy: 1.788 local terms energy: -162.158364 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -513.721769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.721769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.803669 (E_RNA) where: Base-Base interactions energy: -358.655 where: short stacking energy: -149.924 Base-Backbone interact. energy: 1.057 local terms energy: -157.205175 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -658.528988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.528988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.012215 (E_RNA) where: Base-Base interactions energy: -447.864 where: short stacking energy: -209.391 Base-Backbone interact. energy: -0.121 local terms energy: -212.027948 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -640.264810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.264810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.231979 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -194.418 Base-Backbone interact. energy: -0.513 local terms energy: -206.347285 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -612.626628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.626628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.072827 (E_RNA) where: Base-Base interactions energy: -422.408 where: short stacking energy: -184.892 Base-Backbone interact. energy: -0.355 local terms energy: -192.309571 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: 2.446 (S_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: 46 Temperature: 1.050000 Total energy: -585.892882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.892882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.494286 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -167.852 Base-Backbone interact. energy: 3.368 local terms energy: -188.036772 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -593.778577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199576 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -171.872 Base-Backbone interact. energy: 0.855 local terms energy: -189.652168 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -56.748 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -568.290466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.334179 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.904 local terms energy: -180.291144 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -545.798762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.798762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.676061 (E_RNA) where: Base-Base interactions energy: -376.332 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.323 local terms energy: -172.021503 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -533.719382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.719382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.047085 (E_RNA) where: Base-Base interactions energy: -358.230 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.621 local terms energy: -175.196170 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -491.176385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.176385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.327432 (E_RNA) where: Base-Base interactions energy: -328.968 where: short stacking energy: -137.653 Base-Backbone interact. energy: 0.445 local terms energy: -163.804163 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -486.306162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.306162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.290474 (E_RNA) where: Base-Base interactions energy: -326.128 where: short stacking energy: -131.321 Base-Backbone interact. energy: -1.016 local terms energy: -161.146124 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -668.038538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.038538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.807817 (E_RNA) where: Base-Base interactions energy: -445.938 where: short stacking energy: -197.973 Base-Backbone interact. energy: -0.267 local terms energy: -224.603464 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -633.293585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.293585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.510677 (E_RNA) where: Base-Base interactions energy: -431.726 where: short stacking energy: -185.865 Base-Backbone interact. energy: -0.947 local terms energy: -202.837612 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -631.980443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.980443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.496004 (E_RNA) where: Base-Base interactions energy: -442.078 where: short stacking energy: -190.595 Base-Backbone interact. energy: -0.211 local terms energy: -191.206494 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: 1.516 (S_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: -591.046039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.046039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.984908 (E_RNA) where: Base-Base interactions energy: -397.436 where: short stacking energy: -182.336 Base-Backbone interact. energy: -0.159 local terms energy: -196.389696 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. 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: -583.331735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.331735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.521630 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -170.789 Base-Backbone interact. energy: -1.177 local terms energy: -167.631432 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -580.640896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.640896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943017 (E_RNA) where: Base-Base interactions energy: -389.510 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.249 local terms energy: -194.183772 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -556.085006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.085006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.437145 (E_RNA) where: Base-Base interactions energy: -373.786 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.436 local terms energy: -184.215190 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -537.654018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.654018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.747653 (E_RNA) where: Base-Base interactions energy: -364.769 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.355 local terms energy: -174.623186 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -503.892848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.892848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.246588 (E_RNA) where: Base-Base interactions energy: -347.741 where: short stacking energy: -142.061 Base-Backbone interact. energy: -0.273 local terms energy: -159.232330 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -509.095298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.095298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.286576 (E_RNA) where: Base-Base interactions energy: -326.860 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.322 local terms energy: -183.104874 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -663.468806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.468806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.739131 (E_RNA) where: Base-Base interactions energy: -450.585 where: short stacking energy: -192.491 Base-Backbone interact. energy: -0.390 local terms energy: -213.764161 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -60.201 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -634.018956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.018956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.485766 (E_RNA) where: Base-Base interactions energy: -431.214 where: short stacking energy: -194.252 Base-Backbone interact. energy: -0.350 local terms energy: -203.921593 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -636.798564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.798564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.641055 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -186.164 Base-Backbone interact. energy: 0.352 local terms energy: -200.953443 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: 1.842 (S_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: -587.920393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.920393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.716731 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -170.048 Base-Backbone interact. energy: 1.730 local terms energy: -202.970058 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -593.064062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023236 (E_RNA) where: Base-Base interactions energy: -409.748 where: short stacking energy: -183.186 Base-Backbone interact. energy: -1.008 local terms energy: -184.266483 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -55.208 Dist. restrs. and SS energy: 1.959 (S_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: 48 Temperature: 1.150000 Total energy: -565.849749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.849749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.692095 (E_RNA) where: Base-Base interactions energy: -389.800 where: short stacking energy: -153.354 Base-Backbone interact. energy: -1.022 local terms energy: -177.870292 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -580.723524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.723524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.518825 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -177.228 Base-Backbone interact. energy: 0.363 local terms energy: -189.538981 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 1.795 (S_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: 48 Temperature: 1.250000 Total energy: -546.824337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.824337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.869293 (E_RNA) where: Base-Base interactions energy: -378.164 where: short stacking energy: -173.784 Base-Backbone interact. energy: 1.532 local terms energy: -173.237581 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -58.435 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -486.189331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.189331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.811392 (E_RNA) where: Base-Base interactions energy: -329.711 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.265 local terms energy: -159.835401 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -495.690272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.690272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.774201 (E_RNA) where: Base-Base interactions energy: -343.947 where: short stacking energy: -154.012 Base-Backbone interact. energy: -1.222 local terms energy: -152.604776 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -670.792368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.792368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.897275 (E_RNA) where: Base-Base interactions energy: -459.236 where: short stacking energy: -205.471 Base-Backbone interact. energy: 0.713 local terms energy: -214.374264 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -62.787 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -624.514026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.514026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.821040 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -188.193 Base-Backbone interact. energy: -0.051 local terms energy: -200.618952 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -57.624 Dist. restrs. and SS energy: 1.307 (S_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: 49 Temperature: 1.000000 Total energy: -643.288634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.288634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.787671 (E_RNA) where: Base-Base interactions energy: -446.391 where: short stacking energy: -173.992 Base-Backbone interact. energy: -0.690 local terms energy: -198.706245 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -64.850 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -613.630928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.630928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.709806 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -175.156 Base-Backbone interact. energy: -0.966 local terms energy: -207.804782 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -575.886201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.886201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.511452 (E_RNA) where: Base-Base interactions energy: -386.602 where: short stacking energy: -174.267 Base-Backbone interact. energy: 0.901 local terms energy: -192.810466 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -55.189 Dist. restrs. and SS energy: 2.625 (S_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: 49 Temperature: 1.150000 Total energy: -596.166650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.166650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821186 (E_RNA) where: Base-Base interactions energy: -405.532 where: short stacking energy: -191.154 Base-Backbone interact. energy: -0.776 local terms energy: -192.513891 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -59.731 Dist. restrs. and SS energy: 2.655 (S_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: 49 Temperature: 1.200000 Total energy: -543.372632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.372632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.526837 (E_RNA) where: Base-Base interactions energy: -378.689 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.810 local terms energy: -166.028041 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 2.154 (S_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: 49 Temperature: 1.250000 Total energy: -548.175571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.175571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.638267 (E_RNA) where: Base-Base interactions energy: -353.504 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.314 local terms energy: -195.819789 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -495.087547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.087547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.512709 (E_RNA) where: Base-Base interactions energy: -331.790 where: short stacking energy: -151.315 Base-Backbone interact. energy: 0.249 local terms energy: -164.972138 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -458.719029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.719029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.348416 (E_RNA) where: Base-Base interactions energy: -316.149 where: short stacking energy: -117.851 Base-Backbone interact. energy: 2.300 local terms energy: -147.500004 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -668.348260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.348260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.445694 (E_RNA) where: Base-Base interactions energy: -457.091 where: short stacking energy: -206.536 Base-Backbone interact. energy: -0.625 local terms energy: -213.729535 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -66.340 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -626.312214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.312214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.683872 (E_RNA) where: Base-Base interactions energy: -428.446 where: short stacking energy: -187.053 Base-Backbone interact. energy: 1.219 local terms energy: -200.457152 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -55.819 Dist. restrs. and SS energy: 1.372 (S_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: 50 Temperature: 1.000000 Total energy: -631.723153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.723153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.133254 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -189.007 Base-Backbone interact. energy: -0.167 local terms energy: -197.300817 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -616.268161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.268161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.989991 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -184.729 Base-Backbone interact. energy: -0.156 local terms energy: -195.726529 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: 2.722 (S_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: 50 Temperature: 1.100000 Total energy: -597.177948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.177948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643603 (E_RNA) where: Base-Base interactions energy: -409.346 where: short stacking energy: -178.190 Base-Backbone interact. energy: 0.397 local terms energy: -190.694666 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 2.466 (S_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: 50 Temperature: 1.150000 Total energy: -565.697325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.697325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.644456 (E_RNA) where: Base-Base interactions energy: -395.963 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.365 local terms energy: -171.315986 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -55.703 Dist. restrs. and SS energy: 1.947 (S_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: 50 Temperature: 1.200000 Total energy: -537.121264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.121264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.434889 (E_RNA) where: Base-Base interactions energy: -359.110 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.883 local terms energy: -179.441361 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 2.314 (S_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: 50 Temperature: 1.250000 Total energy: -527.240446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.240446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.059038 (E_RNA) where: Base-Base interactions energy: -343.704 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.502 local terms energy: -184.852750 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -526.234406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.234406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.145577 (E_RNA) where: Base-Base interactions energy: -353.762 where: short stacking energy: -143.402 Base-Backbone interact. energy: 0.357 local terms energy: -174.740449 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -470.665658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.665658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.772333 (E_RNA) where: Base-Base interactions energy: -312.992 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.485 local terms energy: -158.295187 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -663.079359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.079359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.021807 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -201.318 Base-Backbone interact. energy: -1.426 local terms energy: -217.966992 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -635.722609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.722609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.646614 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -195.903 Base-Backbone interact. energy: 0.413 local terms energy: -206.863475 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -60.455 Dist. restrs. and SS energy: 1.924 (S_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: 51 Temperature: 1.000000 Total energy: -644.665745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.665745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.177823 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -189.974 Base-Backbone interact. energy: -0.023 local terms energy: -206.143381 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -59.939 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -595.695961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.911420 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -182.458 Base-Backbone interact. energy: 2.115 local terms energy: -184.412611 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -595.074338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.074338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.824174 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -175.421 Base-Backbone interact. energy: -0.475 local terms energy: -196.260786 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 1.750 (S_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: 51 Temperature: 1.150000 Total energy: -578.384515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.178432 (E_RNA) where: Base-Base interactions energy: -405.275 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.603 local terms energy: -174.300624 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -55.189 Dist. restrs. and SS energy: 1.794 (S_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: 51 Temperature: 1.200000 Total energy: -547.620787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.620787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.798064 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.337 local terms energy: -167.880772 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -54.124 Dist. restrs. and SS energy: 1.177 (S_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: 51 Temperature: 1.250000 Total energy: -528.600536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.600536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.109948 (E_RNA) where: Base-Base interactions energy: -356.315 where: short stacking energy: -154.675 Base-Backbone interact. energy: 0.471 local terms energy: -174.266068 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -516.224765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.224765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.441654 (E_RNA) where: Base-Base interactions energy: -339.372 where: short stacking energy: -150.218 Base-Backbone interact. energy: 0.358 local terms energy: -179.428208 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -452.825162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.825162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.077530 (E_RNA) where: Base-Base interactions energy: -310.925 where: short stacking energy: -121.827 Base-Backbone interact. energy: 0.674 local terms energy: -143.826042 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -666.701396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.701396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.485883 (E_RNA) where: Base-Base interactions energy: -442.238 where: short stacking energy: -206.342 Base-Backbone interact. energy: 0.131 local terms energy: -227.378269 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -628.063067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.063067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.097893 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -191.922 Base-Backbone interact. energy: 1.520 local terms energy: -210.037657 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 2.035 (S_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: 52 Temperature: 1.000000 Total energy: -634.198175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.198175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.065381 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -184.230 Base-Backbone interact. energy: -0.261 local terms energy: -203.184379 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -601.384307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.630067 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -184.917 Base-Backbone interact. energy: 1.303 local terms energy: -189.560668 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -54.474 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. 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: -585.108773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128532 (E_RNA) where: Base-Base interactions energy: -398.201 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.531 local terms energy: -188.396691 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -564.018020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.018020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.118087 (E_RNA) where: Base-Base interactions energy: -381.680 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.073 local terms energy: -184.364974 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 2.100 (S_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: 52 Temperature: 1.200000 Total energy: -535.885402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.885402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.591486 (E_RNA) where: Base-Base interactions energy: -361.175 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.073 local terms energy: -177.343903 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 2.706 (S_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: 52 Temperature: 1.250000 Total energy: -504.879580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.879580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.044733 (E_RNA) where: Base-Base interactions energy: -341.087 where: short stacking energy: -135.681 Base-Backbone interact. energy: 0.692 local terms energy: -165.650248 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -489.862151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.862151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.976330 (E_RNA) where: Base-Base interactions energy: -337.119 where: short stacking energy: -145.833 Base-Backbone interact. energy: 0.118 local terms energy: -153.974698 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -418.490385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.490385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.787745 (E_RNA) where: Base-Base interactions energy: -295.326 where: short stacking energy: -108.673 Base-Backbone interact. energy: -0.358 local terms energy: -124.103484 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: 0.322 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -657.033907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.033907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.731034 (E_RNA) where: Base-Base interactions energy: -446.715 where: short stacking energy: -198.257 Base-Backbone interact. energy: -1.432 local terms energy: -211.584216 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -633.253219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.253219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.690578 (E_RNA) where: Base-Base interactions energy: -434.252 where: short stacking energy: -194.625 Base-Backbone interact. energy: -0.601 local terms energy: -199.837380 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 1.437 (S_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: 53 Temperature: 1.000000 Total energy: -625.253138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.253138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.081749 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -178.525 Base-Backbone interact. energy: -0.491 local terms energy: -211.573296 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. 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: -605.748753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.748753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.554512 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -187.325 Base-Backbone interact. energy: 0.321 local terms energy: -188.277480 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -589.205982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985408 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.857 local terms energy: -203.996088 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -55.411 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -542.217566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.217566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.142884 (E_RNA) where: Base-Base interactions energy: -355.242 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.189 local terms energy: -189.712473 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 2.925 (S_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: 53 Temperature: 1.200000 Total energy: -545.259650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.259650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.966004 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -155.770 Base-Backbone interact. energy: 2.317 local terms energy: -161.569268 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -507.995919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.995919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.559731 (E_RNA) where: Base-Base interactions energy: -345.156 where: short stacking energy: -149.183 Base-Backbone interact. energy: 1.272 local terms energy: -164.675555 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -494.408279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.408279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.945455 (E_RNA) where: Base-Base interactions energy: -323.924 where: short stacking energy: -143.662 Base-Backbone interact. energy: -0.543 local terms energy: -171.478528 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -411.317096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.317096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.571451 (E_RNA) where: Base-Base interactions energy: -254.228 where: short stacking energy: -113.625 Base-Backbone interact. energy: 1.127 local terms energy: -163.470801 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -666.341525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.341525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.387045 (E_RNA) where: Base-Base interactions energy: -462.975 where: short stacking energy: -204.512 Base-Backbone interact. energy: 1.242 local terms energy: -206.654187 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -63.295 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -634.605539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.605539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.997429 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -193.061 Base-Backbone interact. energy: 1.173 local terms energy: -217.817157 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -59.151 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -599.370139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.370139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718194 (E_RNA) where: Base-Base interactions energy: -403.476 where: short stacking energy: -181.647 Base-Backbone interact. energy: -0.104 local terms energy: -198.138512 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: 2.348 (S_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: 54 Temperature: 1.050000 Total energy: -615.147950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.147950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.987103 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -180.555 Base-Backbone interact. energy: 1.983 local terms energy: -199.998595 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -60.102 Dist. restrs. and SS energy: 1.839 (S_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: 54 Temperature: 1.100000 Total energy: -586.971011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.971011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195506 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -188.798 Base-Backbone interact. energy: 0.675 local terms energy: -183.678349 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 2.224 (S_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: 54 Temperature: 1.150000 Total energy: -572.906570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.906570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.080696 (E_RNA) where: Base-Base interactions energy: -382.140 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.966 local terms energy: -191.975427 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -533.706165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.706165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331057 (E_RNA) where: Base-Base interactions energy: -356.732 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.111 local terms energy: -177.488115 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -541.346021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.346021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.894476 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -158.117 Base-Backbone interact. energy: -1.466 local terms energy: -173.061916 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -470.166366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.166366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.921338 (E_RNA) where: Base-Base interactions energy: -310.787 where: short stacking energy: -144.038 Base-Backbone interact. energy: -0.944 local terms energy: -161.190281 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -402.096658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.096658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.545148 (E_RNA) where: Base-Base interactions energy: -268.471 where: short stacking energy: -102.201 Base-Backbone interact. energy: -0.963 local terms energy: -138.111153 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -645.024768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.024768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.230403 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -196.899 Base-Backbone interact. energy: 0.377 local terms energy: -210.527158 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -636.151894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.151894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.975569 (E_RNA) where: Base-Base interactions energy: -428.710 where: short stacking energy: -198.407 Base-Backbone interact. energy: -0.606 local terms energy: -208.658788 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -615.049386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.049386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.988194 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -182.163 Base-Backbone interact. energy: -0.128 local terms energy: -202.632096 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 1.939 (S_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: 55 Temperature: 1.050000 Total energy: -591.315366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.315366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.375512 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -170.142 Base-Backbone interact. energy: 0.248 local terms energy: -195.657562 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -607.639531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.639531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.775899 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -185.615 Base-Backbone interact. energy: 0.869 local terms energy: -195.214286 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 3.136 (S_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: 55 Temperature: 1.150000 Total energy: -570.566891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.566891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769334 (E_RNA) where: Base-Base interactions energy: -389.699 where: short stacking energy: -175.097 Base-Backbone interact. energy: 0.932 local terms energy: -184.002022 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -533.449768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.449768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.189341 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.500 local terms energy: -167.292003 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -474.733691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.733691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.796848 (E_RNA) where: Base-Base interactions energy: -332.022 where: short stacking energy: -119.123 Base-Backbone interact. energy: -1.384 local terms energy: -142.390675 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -493.159386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.159386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.490470 (E_RNA) where: Base-Base interactions energy: -324.196 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.164 local terms energy: -172.130171 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -410.079996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.079996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.357573 (E_RNA) where: Base-Base interactions energy: -287.671 where: short stacking energy: -101.760 Base-Backbone interact. energy: -0.689 local terms energy: -122.997410 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -652.638369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.638369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.215199 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -198.623 Base-Backbone interact. energy: 0.516 local terms energy: -215.613934 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -659.569446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.569446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.966853 (E_RNA) where: Base-Base interactions energy: -445.365 where: short stacking energy: -185.936 Base-Backbone interact. energy: -0.053 local terms energy: -216.549489 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -614.487783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.487783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.164003 (E_RNA) where: Base-Base interactions energy: -419.738 where: short stacking energy: -195.746 Base-Backbone interact. energy: -0.109 local terms energy: -196.317031 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -59.461 Dist. restrs. and SS energy: 1.676 (S_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: 56 Temperature: 1.050000 Total energy: -607.959385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.959385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.443407 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -184.590 Base-Backbone interact. energy: -0.724 local terms energy: -200.834351 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -598.607999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.607999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.011963 (E_RNA) where: Base-Base interactions energy: -400.406 where: short stacking energy: -174.861 Base-Backbone interact. energy: -0.228 local terms energy: -200.377849 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -554.282141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.282141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.557404 (E_RNA) where: Base-Base interactions energy: -370.181 where: short stacking energy: -165.265 Base-Backbone interact. energy: 1.757 local terms energy: -187.133623 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 1.275 (S_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: 56 Temperature: 1.200000 Total energy: -547.554773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.554773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430009 (E_RNA) where: Base-Base interactions energy: -367.980 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.180 local terms energy: -182.270154 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 2.875 (S_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: 56 Temperature: 1.250000 Total energy: -488.718426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.718426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.270439 (E_RNA) where: Base-Base interactions energy: -335.414 where: short stacking energy: -142.427 Base-Backbone interact. energy: -1.130 local terms energy: -152.726250 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -517.033896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.033896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.254743 (E_RNA) where: Base-Base interactions energy: -357.853 where: short stacking energy: -150.655 Base-Backbone interact. energy: 0.815 local terms energy: -162.216782 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -440.046010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.046010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.687820 (E_RNA) where: Base-Base interactions energy: -281.604 where: short stacking energy: -123.768 Base-Backbone interact. energy: -0.279 local terms energy: -163.804451 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -656.884855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.884855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.686251 (E_RNA) where: Base-Base interactions energy: -461.898 where: short stacking energy: -209.009 Base-Backbone interact. energy: -0.314 local terms energy: -196.474550 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -630.749500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.749500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.058863 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -188.946 Base-Backbone interact. energy: -0.987 local terms energy: -203.178745 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -641.967408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.967408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.248492 (E_RNA) where: Base-Base interactions energy: -433.116 where: short stacking energy: -202.158 Base-Backbone interact. energy: -0.492 local terms energy: -210.640084 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -64.450 Dist. restrs. and SS energy: 2.281 (S_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: 57 Temperature: 1.050000 Total energy: -618.104478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.104478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.769327 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -183.783 Base-Backbone interact. energy: -0.272 local terms energy: -210.645738 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 1.665 (S_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: 57 Temperature: 1.100000 Total energy: -599.784335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.784335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.496575 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -193.773 Base-Backbone interact. energy: -0.665 local terms energy: -186.240981 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 2.712 (S_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: 57 Temperature: 1.150000 Total energy: -570.457435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.457435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.323474 (E_RNA) where: Base-Base interactions energy: -397.469 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.721 local terms energy: -174.133555 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -53.777 Dist. restrs. and SS energy: 1.866 (S_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: 57 Temperature: 1.200000 Total energy: -543.315401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.315401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.566427 (E_RNA) where: Base-Base interactions energy: -371.576 where: short stacking energy: -154.686 Base-Backbone interact. energy: 1.329 local terms energy: -175.319005 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -508.059452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.059452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.856043 (E_RNA) where: Base-Base interactions energy: -352.052 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.093 local terms energy: -160.711062 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 4.797 (S_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: 57 Temperature: 1.300000 Total energy: -482.554524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.554524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.914465 (E_RNA) where: Base-Base interactions energy: -323.264 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.234 local terms energy: -160.417272 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -387.995621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.995621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.344728 (E_RNA) where: Base-Base interactions energy: -264.068 where: short stacking energy: -114.112 Base-Backbone interact. energy: -0.183 local terms energy: -130.094399 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -645.001986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.001986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.412401 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -209.069 Base-Backbone interact. energy: 0.985 local terms energy: -212.861683 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -635.701971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.701971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.879206 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -188.979 Base-Backbone interact. energy: 0.088 local terms energy: -206.865708 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -619.108289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.108289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.490107 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -178.631 Base-Backbone interact. energy: -0.561 local terms energy: -196.732332 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: 1.382 (S_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: 58 Temperature: 1.050000 Total energy: -623.812474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.812474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.647068 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -197.070 Base-Backbone interact. energy: -0.507 local terms energy: -189.343901 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -62.831 Dist. restrs. and SS energy: 1.835 (S_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: 58 Temperature: 1.100000 Total energy: -564.522006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.522006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437267 (E_RNA) where: Base-Base interactions energy: -371.855 where: short stacking energy: -158.943 Base-Backbone interact. energy: -1.746 local terms energy: -192.836510 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 1.915 (S_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: 58 Temperature: 1.150000 Total energy: -585.339357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.339357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.117188 (E_RNA) where: Base-Base interactions energy: -388.927 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.153 local terms energy: -199.037340 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -508.312674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.312674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.435771 (E_RNA) where: Base-Base interactions energy: -347.732 where: short stacking energy: -145.356 Base-Backbone interact. energy: 0.339 local terms energy: -163.042893 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 2.123 (S_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: -546.084819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.084819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.269236 (E_RNA) where: Base-Base interactions energy: -362.262 where: short stacking energy: -161.813 Base-Backbone interact. energy: 0.048 local terms energy: -186.055211 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: 2.184 (S_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: 58 Temperature: 1.300000 Total energy: -475.443943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.443943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.568291 (E_RNA) where: Base-Base interactions energy: -325.041 where: short stacking energy: -143.721 Base-Backbone interact. energy: 1.960 local terms energy: -154.487204 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -391.765335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.765335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.190202 (E_RNA) where: Base-Base interactions energy: -251.870 where: short stacking energy: -100.731 Base-Backbone interact. energy: -1.756 local terms energy: -144.564399 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -16.431 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -640.813630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.813630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.952022 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -197.639 Base-Backbone interact. energy: -0.525 local terms energy: -211.280531 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -642.842989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.842989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.703423 (E_RNA) where: Base-Base interactions energy: -441.036 where: short stacking energy: -195.841 Base-Backbone interact. energy: -1.371 local terms energy: -201.296523 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -607.130146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.130146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.171219 (E_RNA) where: Base-Base interactions energy: -410.324 where: short stacking energy: -167.552 Base-Backbone interact. energy: 0.267 local terms energy: -199.113747 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: 2.041 (S_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: 59 Temperature: 1.050000 Total energy: -607.059827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.059827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.540904 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -187.442 Base-Backbone interact. energy: 0.075 local terms energy: -199.931807 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -60.777 Dist. restrs. and SS energy: 2.481 (S_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: 59 Temperature: 1.100000 Total energy: -558.398744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.398744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.846035 (E_RNA) where: Base-Base interactions energy: -375.108 where: short stacking energy: -161.538 Base-Backbone interact. energy: 3.000 local terms energy: -186.738641 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.447 (S_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: 59 Temperature: 1.150000 Total energy: -566.555191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.112354 (E_RNA) where: Base-Base interactions energy: -388.207 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.272 local terms energy: -180.633061 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -484.751469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.751469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.255110 (E_RNA) where: Base-Base interactions energy: -331.957 where: short stacking energy: -142.136 Base-Backbone interact. energy: 1.192 local terms energy: -156.489649 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 2.504 (S_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: 59 Temperature: 1.250000 Total energy: -542.198674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.198674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.042199 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -167.159 Base-Backbone interact. energy: 0.994 local terms energy: -163.181585 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -54.441 Dist. restrs. and SS energy: 1.844 (S_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: 59 Temperature: 1.300000 Total energy: -458.354300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.354300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.665237 (E_RNA) where: Base-Base interactions energy: -303.981 where: short stacking energy: -122.686 Base-Backbone interact. energy: -0.588 local terms energy: -154.096237 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -402.951387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.951387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.794598 (E_RNA) where: Base-Base interactions energy: -262.062 where: short stacking energy: -110.890 Base-Backbone interact. energy: -0.220 local terms energy: -146.512154 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -652.419336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.419336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.016798 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -195.038 Base-Backbone interact. energy: -0.222 local terms energy: -216.533679 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -653.589893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.589893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.956288 (E_RNA) where: Base-Base interactions energy: -441.518 where: short stacking energy: -207.773 Base-Backbone interact. energy: 0.098 local terms energy: -214.536406 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: 2.366 (S_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: 60 Temperature: 1.000000 Total energy: -620.388504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.388504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.717018 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -194.415 Base-Backbone interact. energy: 0.216 local terms energy: -192.896225 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -615.254506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.254506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.943101 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -182.981 Base-Backbone interact. energy: -1.087 local terms energy: -197.386221 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -58.238 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -580.003853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.003853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.972066 (E_RNA) where: Base-Base interactions energy: -392.667 where: short stacking energy: -169.448 Base-Backbone interact. energy: 0.852 local terms energy: -190.157487 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 1.968 (S_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: 60 Temperature: 1.150000 Total energy: -559.785074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.785074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749251 (E_RNA) where: Base-Base interactions energy: -392.844 where: short stacking energy: -169.363 Base-Backbone interact. energy: -1.042 local terms energy: -170.862630 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 4.964 (S_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: 60 Temperature: 1.200000 Total energy: -554.262849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.262849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.661895 (E_RNA) where: Base-Base interactions energy: -392.206 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.804 local terms energy: -163.651774 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -511.013307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.013307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.199992 (E_RNA) where: Base-Base interactions energy: -356.564 where: short stacking energy: -149.718 Base-Backbone interact. energy: 0.497 local terms energy: -158.133098 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 3.187 (S_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: 60 Temperature: 1.300000 Total energy: -475.620882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.620882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.691397 (E_RNA) where: Base-Base interactions energy: -308.943 where: short stacking energy: -127.945 Base-Backbone interact. energy: 0.519 local terms energy: -169.266803 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -401.975838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.975838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.591632 (E_RNA) where: Base-Base interactions energy: -281.818 where: short stacking energy: -110.437 Base-Backbone interact. energy: 0.055 local terms energy: -123.829245 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -666.726387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.726387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.074671 (E_RNA) where: Base-Base interactions energy: -453.173 where: short stacking energy: -203.528 Base-Backbone interact. energy: -0.185 local terms energy: -216.717011 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -641.579623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.579623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.977316 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -197.487 Base-Backbone interact. energy: -0.280 local terms energy: -196.824875 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -61.985 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -626.613217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.613217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.480441 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -179.461 Base-Backbone interact. energy: -0.184 local terms energy: -211.490721 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -608.099260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.099260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.951350 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -176.524 Base-Backbone interact. energy: 0.256 local terms energy: -203.696461 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -580.325752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.582639 (E_RNA) where: Base-Base interactions energy: -412.867 where: short stacking energy: -177.519 Base-Backbone interact. energy: -0.161 local terms energy: -169.554219 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 2.257 (S_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: 61 Temperature: 1.150000 Total energy: -553.659031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.659031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.414757 (E_RNA) where: Base-Base interactions energy: -378.194 where: short stacking energy: -162.134 Base-Backbone interact. energy: 1.162 local terms energy: -178.383572 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 1.756 (S_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: 61 Temperature: 1.200000 Total energy: -550.399560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.399560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.780555 (E_RNA) where: Base-Base interactions energy: -384.906 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.700 local terms energy: -167.175106 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -528.976396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730117 (E_RNA) where: Base-Base interactions energy: -352.664 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.354 local terms energy: -178.712593 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 2.754 (S_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: 61 Temperature: 1.300000 Total energy: -485.169027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.169027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.265355 (E_RNA) where: Base-Base interactions energy: -319.141 where: short stacking energy: -134.027 Base-Backbone interact. energy: 1.888 local terms energy: -169.012272 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -413.425568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.425568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.444266 (E_RNA) where: Base-Base interactions energy: -286.218 where: short stacking energy: -116.616 Base-Backbone interact. energy: -0.435 local terms energy: -128.791252 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -665.390941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.390941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.409082 (E_RNA) where: Base-Base interactions energy: -451.602 where: short stacking energy: -206.506 Base-Backbone interact. energy: 0.449 local terms energy: -216.256466 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -65.518 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -652.011152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.011152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.717518 (E_RNA) where: Base-Base interactions energy: -444.502 where: short stacking energy: -200.734 Base-Backbone interact. energy: -0.030 local terms energy: -209.186238 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: 1.706 (S_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: -622.132775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.132775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.156322 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -194.348 Base-Backbone interact. energy: 0.188 local terms energy: -195.513381 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -630.897552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.897552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.647231 (E_RNA) where: Base-Base interactions energy: -419.131 where: short stacking energy: -181.376 Base-Backbone interact. energy: -1.018 local terms energy: -213.498279 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -586.516848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.516848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920973 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -188.200 Base-Backbone interact. energy: -0.281 local terms energy: -191.023448 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -58.968 Dist. restrs. and SS energy: 2.404 (S_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: 62 Temperature: 1.150000 Total energy: -582.845330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.845330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.347413 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -167.333 Base-Backbone interact. energy: -1.404 local terms energy: -192.461256 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -559.764433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.764433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.914609 (E_RNA) where: Base-Base interactions energy: -376.378 where: short stacking energy: -173.312 Base-Backbone interact. energy: -0.597 local terms energy: -183.938754 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 1.150 (S_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: -539.606167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.606167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437205 (E_RNA) where: Base-Base interactions energy: -374.461 where: short stacking energy: -157.282 Base-Backbone interact. energy: 0.105 local terms energy: -167.080669 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 1.831 (S_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: 62 Temperature: 1.300000 Total energy: -490.942775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.942775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.544588 (E_RNA) where: Base-Base interactions energy: -334.736 where: short stacking energy: -138.997 Base-Backbone interact. energy: 0.046 local terms energy: -156.854534 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -420.575791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.575791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.923820 (E_RNA) where: Base-Base interactions energy: -279.630 where: short stacking energy: -121.662 Base-Backbone interact. energy: -1.469 local terms energy: -144.824483 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -650.485986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.485986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.517852 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -181.214 Base-Backbone interact. energy: -0.189 local terms energy: -215.565927 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -633.828677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.828677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.711332 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -188.512 Base-Backbone interact. energy: -0.122 local terms energy: -195.907579 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: 2.883 (S_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: 63 Temperature: 1.000000 Total energy: -622.289717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.289717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.522370 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -183.771 Base-Backbone interact. energy: -0.141 local terms energy: -194.183978 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -600.625590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.306149 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -186.098 Base-Backbone interact. energy: -0.659 local terms energy: -185.414348 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -54.565 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -584.483879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.483879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534719 (E_RNA) where: Base-Base interactions energy: -386.160 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.293 local terms energy: -199.081348 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -576.734937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.734937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622309 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -179.254 Base-Backbone interact. energy: -0.290 local terms energy: -172.002006 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -526.116150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.116150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.934406 (E_RNA) where: Base-Base interactions energy: -366.707 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.894 local terms energy: -160.333634 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 1.818 (S_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: 63 Temperature: 1.250000 Total energy: -525.243329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.243329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.935529 (E_RNA) where: Base-Base interactions energy: -345.041 where: short stacking energy: -141.668 Base-Backbone interact. energy: 0.131 local terms energy: -183.026202 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 2.692 (S_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: -519.132964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.132964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.213612 (E_RNA) where: Base-Base interactions energy: -364.753 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.215 local terms energy: -156.246191 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -446.689514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.689514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.667587 (E_RNA) where: Base-Base interactions energy: -311.872 where: short stacking energy: -135.360 Base-Backbone interact. energy: -1.367 local terms energy: -138.428410 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -655.002554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.002554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.830338 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -189.437 Base-Backbone interact. energy: -0.220 local terms energy: -218.534122 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -623.299133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.299133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.947177 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -187.672 Base-Backbone interact. energy: 0.038 local terms energy: -211.931961 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -61.435 Dist. restrs. and SS energy: 1.648 (S_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: 64 Temperature: 1.000000 Total energy: -619.729422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.729422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.961841 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -183.197 Base-Backbone interact. energy: -0.149 local terms energy: -200.973869 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -589.905362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.905362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.776371 (E_RNA) where: Base-Base interactions energy: -395.352 where: short stacking energy: -177.830 Base-Backbone interact. energy: -1.462 local terms energy: -195.962278 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: 2.871 (S_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: 64 Temperature: 1.100000 Total energy: -586.831362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.831362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.124685 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -165.787 Base-Backbone interact. energy: 0.392 local terms energy: -183.975762 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 2.293 (S_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: 64 Temperature: 1.150000 Total energy: -597.449405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.449405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.549095 (E_RNA) where: Base-Base interactions energy: -408.232 where: short stacking energy: -181.515 Base-Backbone interact. energy: 0.442 local terms energy: -191.759873 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -506.433915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.433915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.470951 (E_RNA) where: Base-Base interactions energy: -333.489 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.192 local terms energy: -175.789957 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 3.037 (S_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: 64 Temperature: 1.250000 Total energy: -526.659578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.659578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.269234 (E_RNA) where: Base-Base interactions energy: -373.586 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.087 local terms energy: -153.596172 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.610 (S_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: -516.828289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.828289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.802579 (E_RNA) where: Base-Base interactions energy: -341.514 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.373 local terms energy: -176.916235 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -429.652688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.652688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.209197 (E_RNA) where: Base-Base interactions energy: -280.454 where: short stacking energy: -133.930 Base-Backbone interact. energy: -0.969 local terms energy: -153.786236 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -645.535516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.535516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.777848 (E_RNA) where: Base-Base interactions energy: -444.212 where: short stacking energy: -192.482 Base-Backbone interact. energy: -0.288 local terms energy: -201.277727 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -646.266821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.266821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.541551 (E_RNA) where: Base-Base interactions energy: -443.301 where: short stacking energy: -197.070 Base-Backbone interact. energy: -0.608 local terms energy: -204.632283 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -57.424 Dist. restrs. and SS energy: 2.275 (S_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: 65 Temperature: 1.000000 Total energy: -616.657133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.657133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.484735 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -184.902 Base-Backbone interact. energy: -0.050 local terms energy: -195.223027 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -590.628897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.628897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834169 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -182.086 Base-Backbone interact. energy: -1.274 local terms energy: -176.281161 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -53.951 Dist. restrs. and SS energy: 1.205 (S_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: 65 Temperature: 1.100000 Total energy: -586.531605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.531605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.699713 (E_RNA) where: Base-Base interactions energy: -390.963 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.342 local terms energy: -197.394798 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -57.098 Dist. restrs. and SS energy: 2.168 (S_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: 65 Temperature: 1.150000 Total energy: -593.955145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.955145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277695 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -184.553 Base-Backbone interact. energy: 1.870 local terms energy: -185.900244 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -521.145133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.145133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.122965 (E_RNA) where: Base-Base interactions energy: -345.957 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.086 local terms energy: -180.079856 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 4.978 (S_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: 65 Temperature: 1.250000 Total energy: -505.259637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.259637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.749350 (E_RNA) where: Base-Base interactions energy: -333.677 where: short stacking energy: -136.025 Base-Backbone interact. energy: -0.441 local terms energy: -171.631983 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.490 (S_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: -503.812426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.812426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.888706 (E_RNA) where: Base-Base interactions energy: -351.496 where: short stacking energy: -154.776 Base-Backbone interact. energy: 1.648 local terms energy: -157.040393 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -450.700058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.700058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.025192 (E_RNA) where: Base-Base interactions energy: -300.974 where: short stacking energy: -124.119 Base-Backbone interact. energy: -0.299 local terms energy: -152.752259 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -660.093809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.093809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.059480 (E_RNA) where: Base-Base interactions energy: -454.467 where: short stacking energy: -205.440 Base-Backbone interact. energy: -0.865 local terms energy: -206.726964 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -640.331807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.331807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.092689 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -192.468 Base-Backbone interact. energy: 0.248 local terms energy: -210.387686 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -607.073156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.073156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.133485 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -177.133 Base-Backbone interact. energy: -0.957 local terms energy: -202.173426 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 2.060 (S_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: 66 Temperature: 1.050000 Total energy: -614.159526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.159526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.091068 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -181.852 Base-Backbone interact. energy: -0.154 local terms energy: -208.492661 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -56.668 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -575.576366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.170809 (E_RNA) where: Base-Base interactions energy: -380.630 where: short stacking energy: -178.183 Base-Backbone interact. energy: -0.334 local terms energy: -196.207208 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -571.883880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.883880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.433959 (E_RNA) where: Base-Base interactions energy: -396.332 where: short stacking energy: -175.781 Base-Backbone interact. energy: 0.110 local terms energy: -177.211376 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -560.055864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.055864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.974575 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.467 local terms energy: -184.884734 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: 1.919 (S_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: 66 Temperature: 1.250000 Total energy: -498.511568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.511568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.713884 (E_RNA) where: Base-Base interactions energy: -321.851 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.076 local terms energy: -178.787009 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 2.202 (S_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: 66 Temperature: 1.300000 Total energy: -472.325019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.325019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.708542 (E_RNA) where: Base-Base interactions energy: -316.141 where: short stacking energy: -132.246 Base-Backbone interact. energy: 1.456 local terms energy: -164.024177 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 6.384 (S_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: 66 Temperature: 1.350000 Total energy: -474.881013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.881013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.657146 (E_RNA) where: Base-Base interactions energy: -317.105 where: short stacking energy: -137.557 Base-Backbone interact. energy: -0.169 local terms energy: -158.383443 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -654.138399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.138399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.467995 (E_RNA) where: Base-Base interactions energy: -446.980 where: short stacking energy: -190.661 Base-Backbone interact. energy: 1.267 local terms energy: -210.754659 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -633.483578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.483578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.568096 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -189.870 Base-Backbone interact. energy: -0.310 local terms energy: -201.674382 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -615.437183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.437183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.494225 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -181.563 Base-Backbone interact. energy: -1.038 local terms energy: -184.519122 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: 2.057 (S_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: 67 Temperature: 1.050000 Total energy: -617.217478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.217478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.508243 (E_RNA) where: Base-Base interactions energy: -413.917 where: short stacking energy: -183.731 Base-Backbone interact. energy: -0.108 local terms energy: -206.483024 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -595.070879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.070879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.190951 (E_RNA) where: Base-Base interactions energy: -394.737 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.596 local terms energy: -201.857907 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -60.523 Dist. restrs. and SS energy: 2.120 (S_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: 67 Temperature: 1.150000 Total energy: -574.259906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.088656 (E_RNA) where: Base-Base interactions energy: -396.067 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.228 local terms energy: -179.794143 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -563.038818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.148631 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -169.944 Base-Backbone interact. energy: 0.679 local terms energy: -182.211039 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 4.110 (S_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: 67 Temperature: 1.250000 Total energy: -553.712147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.712147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.844620 (E_RNA) where: Base-Base interactions energy: -392.704 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.743 local terms energy: -164.397418 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 4.132 (S_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: 67 Temperature: 1.300000 Total energy: -473.190006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.190006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.711451 (E_RNA) where: Base-Base interactions energy: -328.865 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.182 local terms energy: -146.664868 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 2.521 (S_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: 67 Temperature: 1.350000 Total energy: -492.039991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.039991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.087360 (E_RNA) where: Base-Base interactions energy: -337.402 where: short stacking energy: -145.434 Base-Backbone interact. energy: -0.994 local terms energy: -158.691646 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -657.766291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.766291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.564793 (E_RNA) where: Base-Base interactions energy: -443.823 where: short stacking energy: -202.172 Base-Backbone interact. energy: -0.271 local terms energy: -215.470890 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -64.922 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -640.801227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.801227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.170616 (E_RNA) where: Base-Base interactions energy: -437.452 where: short stacking energy: -196.569 Base-Backbone interact. energy: -0.901 local terms energy: -204.816922 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -615.909210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.909210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.248458 (E_RNA) where: Base-Base interactions energy: -420.486 where: short stacking energy: -189.648 Base-Backbone interact. energy: -0.155 local terms energy: -196.607826 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -60.519 Dist. restrs. and SS energy: 1.339 (S_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: -618.115463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.115463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.228117 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -189.198 Base-Backbone interact. energy: -0.125 local terms energy: -191.873657 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -59.137 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -596.169260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.169260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.515631 (E_RNA) where: Base-Base interactions energy: -404.937 where: short stacking energy: -191.092 Base-Backbone interact. energy: 1.378 local terms energy: -194.956672 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: 2.346 (S_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: 68 Temperature: 1.150000 Total energy: -558.753179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.753179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.804902 (E_RNA) where: Base-Base interactions energy: -371.666 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.073 local terms energy: -189.066368 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -591.044826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.044826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.209587 (E_RNA) where: Base-Base interactions energy: -388.868 where: short stacking energy: -176.317 Base-Backbone interact. energy: -0.221 local terms energy: -204.120879 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -59.658 Dist. restrs. and SS energy: 2.165 (S_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: 68 Temperature: 1.250000 Total energy: -538.149993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.149993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.747032 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.149 local terms energy: -172.932973 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 2.597 (S_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: 68 Temperature: 1.300000 Total energy: -521.390804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.390804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.072920 (E_RNA) where: Base-Base interactions energy: -358.339 where: short stacking energy: -153.345 Base-Backbone interact. energy: 0.271 local terms energy: -167.005426 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. 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: -469.406399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.406399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.699572 (E_RNA) where: Base-Base interactions energy: -325.485 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.148 local terms energy: -147.066418 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -650.364110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.364110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.219404 (E_RNA) where: Base-Base interactions energy: -446.509 where: short stacking energy: -202.555 Base-Backbone interact. energy: -0.400 local terms energy: -205.310583 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -625.408670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.408670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.345155 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -193.628 Base-Backbone interact. energy: -0.549 local terms energy: -202.025615 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -636.609869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.609869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.995046 (E_RNA) where: Base-Base interactions energy: -432.368 where: short stacking energy: -192.275 Base-Backbone interact. energy: -0.912 local terms energy: -204.715389 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -608.348791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.348791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.589577 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -186.895 Base-Backbone interact. energy: -0.426 local terms energy: -193.353534 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -586.968320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.968320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.684940 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.074 local terms energy: -192.517290 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -568.524458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.524458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856172 (E_RNA) where: Base-Base interactions energy: -385.756 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.210 local terms energy: -184.889382 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -552.016306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.016306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951680 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.362 local terms energy: -177.042372 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: 1.935 (S_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: 69 Temperature: 1.250000 Total energy: -544.290900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.290900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.257627 (E_RNA) where: Base-Base interactions energy: -363.939 where: short stacking energy: -159.175 Base-Backbone interact. energy: 0.817 local terms energy: -183.135813 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: 1.967 (S_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: 69 Temperature: 1.300000 Total energy: -514.429008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.429008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.440115 (E_RNA) where: Base-Base interactions energy: -346.437 where: short stacking energy: -145.296 Base-Backbone interact. energy: -0.161 local terms energy: -169.842014 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. 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: -432.394208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.394208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.100901 (E_RNA) where: Base-Base interactions energy: -267.762 where: short stacking energy: -116.850 Base-Backbone interact. energy: -1.507 local terms energy: -170.831542 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -660.526203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.526203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.640185 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -199.510 Base-Backbone interact. energy: -0.262 local terms energy: -222.472866 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -64.213 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -637.761286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.761286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.943381 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -193.027 Base-Backbone interact. energy: -0.473 local terms energy: -210.301095 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -63.352 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -627.269075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.269075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.370894 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -184.957 Base-Backbone interact. energy: -0.046 local terms energy: -207.669557 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -57.434 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -590.907077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.907077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.711998 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -185.152 Base-Backbone interact. energy: -0.694 local terms energy: -181.094125 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. 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: -601.839433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.839433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.976701 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -184.621 Base-Backbone interact. energy: 0.168 local terms energy: -193.095381 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -61.383 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -575.256366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.256366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773271 (E_RNA) where: Base-Base interactions energy: -396.888 where: short stacking energy: -176.015 Base-Backbone interact. energy: -0.072 local terms energy: -179.813734 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: 1.517 (S_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: 70 Temperature: 1.200000 Total energy: -558.118514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.118514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.064828 (E_RNA) where: Base-Base interactions energy: -379.527 where: short stacking energy: -179.218 Base-Backbone interact. energy: -0.251 local terms energy: -181.287707 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -53.871 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -553.459717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.459717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877645 (E_RNA) where: Base-Base interactions energy: -368.802 where: short stacking energy: -164.822 Base-Backbone interact. energy: 0.647 local terms energy: -186.723445 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: 1.418 (S_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: 70 Temperature: 1.300000 Total energy: -518.493798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.493798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.214324 (E_RNA) where: Base-Base interactions energy: -363.538 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.919 local terms energy: -155.757088 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -427.474876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.474876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.645266 (E_RNA) where: Base-Base interactions energy: -270.075 where: short stacking energy: -122.736 Base-Backbone interact. energy: 5.307 local terms energy: -167.877782 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -648.339260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.339260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.358689 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -195.652 Base-Backbone interact. energy: -0.683 local terms energy: -214.603103 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -66.846 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -639.435806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.435806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.804751 (E_RNA) where: Base-Base interactions energy: -432.172 where: short stacking energy: -195.784 Base-Backbone interact. energy: -0.955 local terms energy: -207.677325 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -62.399 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -616.093183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.093183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.582209 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -181.793 Base-Backbone interact. energy: 0.636 local terms energy: -206.751843 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. 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: -602.245820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.245820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.323399 (E_RNA) where: Base-Base interactions energy: -417.802 where: short stacking energy: -191.804 Base-Backbone interact. energy: -0.442 local terms energy: -187.079583 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -61.927 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -596.993989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.993989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.399508 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.132 local terms energy: -185.278724 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: 2.406 (S_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: 71 Temperature: 1.150000 Total energy: -587.710840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.710840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.380501 (E_RNA) where: Base-Base interactions energy: -393.960 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.085 local terms energy: -196.334780 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -566.538297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.538297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.176247 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -174.363 Base-Backbone interact. energy: 3.888 local terms energy: -173.002942 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 1.638 (S_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: 71 Temperature: 1.250000 Total energy: -526.394530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.394530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.347717 (E_RNA) where: Base-Base interactions energy: -345.607 where: short stacking energy: -139.811 Base-Backbone interact. energy: 0.092 local terms energy: -182.832873 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -511.237725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.999794 (E_RNA) where: Base-Base interactions energy: -344.034 where: short stacking energy: -147.264 Base-Backbone interact. energy: -0.503 local terms energy: -167.463234 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -467.238640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.238640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.708899 (E_RNA) where: Base-Base interactions energy: -315.766 where: short stacking energy: -121.198 Base-Backbone interact. energy: 1.021 local terms energy: -152.963301 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -654.127559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.127559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.139889 (E_RNA) where: Base-Base interactions energy: -446.296 where: short stacking energy: -204.621 Base-Backbone interact. energy: -0.342 local terms energy: -209.501629 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -70.960 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -630.099851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.099851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.461667 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -185.513 Base-Backbone interact. energy: -0.856 local terms energy: -198.050764 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: 0.362 (S_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: 72 Temperature: 1.000000 Total energy: -618.622076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.622076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.363957 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -180.054 Base-Backbone interact. energy: -0.754 local terms energy: -189.615776 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -594.158508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.158508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.730768 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -180.798 Base-Backbone interact. energy: -1.370 local terms energy: -194.580868 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -583.406745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.391636 (E_RNA) where: Base-Base interactions energy: -382.099 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.534 local terms energy: -202.759228 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -53.725 Dist. restrs. and SS energy: 1.985 (S_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: 72 Temperature: 1.150000 Total energy: -572.852838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.852838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.044903 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.778 local terms energy: -186.317678 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 2.192 (S_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: 72 Temperature: 1.200000 Total energy: -561.067076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.067076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955892 (E_RNA) where: Base-Base interactions energy: -385.493 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.843 local terms energy: -176.620089 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 1.889 (S_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: 72 Temperature: 1.250000 Total energy: -525.136451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.136451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.966842 (E_RNA) where: Base-Base interactions energy: -351.034 where: short stacking energy: -145.723 Base-Backbone interact. energy: -2.191 local terms energy: -172.741720 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.830 (S_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: 72 Temperature: 1.300000 Total energy: -475.106729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.106729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.396771 (E_RNA) where: Base-Base interactions energy: -315.640 where: short stacking energy: -123.545 Base-Backbone interact. energy: -0.746 local terms energy: -160.010271 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -467.558145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.558145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.368107 (E_RNA) where: Base-Base interactions energy: -314.158 where: short stacking energy: -132.610 Base-Backbone interact. energy: 1.008 local terms energy: -156.217798 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -661.153718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.153718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.441015 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -191.830 Base-Backbone interact. energy: -0.626 local terms energy: -218.406751 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -64.450 Dist. restrs. and SS energy: 1.287 (S_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: 73 Temperature: 0.950000 Total energy: -651.100271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.100271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.872287 (E_RNA) where: Base-Base interactions energy: -445.832 where: short stacking energy: -205.755 Base-Backbone interact. energy: -0.767 local terms energy: -208.273655 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -644.544604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.544604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.133976 (E_RNA) where: Base-Base interactions energy: -448.665 where: short stacking energy: -198.959 Base-Backbone interact. energy: -0.131 local terms energy: -197.338323 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -60.593 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -615.771896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.771896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.463014 (E_RNA) where: Base-Base interactions energy: -419.253 where: short stacking energy: -179.514 Base-Backbone interact. energy: -0.484 local terms energy: -198.726066 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -596.720502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.375890 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -189.168 Base-Backbone interact. energy: -0.255 local terms energy: -202.779059 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 1.655 (S_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: 73 Temperature: 1.150000 Total energy: -564.729345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.729345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.847077 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.282 local terms energy: -190.333868 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 2.118 (S_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: 73 Temperature: 1.200000 Total energy: -551.035611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.035611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.697213 (E_RNA) where: Base-Base interactions energy: -373.104 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.137 local terms energy: -179.455952 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 1.662 (S_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: 73 Temperature: 1.250000 Total energy: -520.466202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.466202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.297807 (E_RNA) where: Base-Base interactions energy: -353.983 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.116 local terms energy: -169.198070 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 2.832 (S_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: 73 Temperature: 1.300000 Total energy: -519.189994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.189994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049137 (E_RNA) where: Base-Base interactions energy: -361.608 where: short stacking energy: -156.630 Base-Backbone interact. energy: 0.015 local terms energy: -159.456193 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -434.662068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.662068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.492162 (E_RNA) where: Base-Base interactions energy: -296.289 where: short stacking energy: -119.262 Base-Backbone interact. energy: -1.040 local terms energy: -138.162899 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -648.404830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.404830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.551641 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -196.298 Base-Backbone interact. energy: -1.302 local terms energy: -207.800221 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: 2.147 (S_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: 74 Temperature: 0.950000 Total energy: -652.982501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.982501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.984494 (E_RNA) where: Base-Base interactions energy: -440.087 where: short stacking energy: -193.858 Base-Backbone interact. energy: -0.295 local terms energy: -214.602424 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -65.310 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -614.620262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.620262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.229568 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.205 local terms energy: -204.631960 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -621.798435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.798435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.160557 (E_RNA) where: Base-Base interactions energy: -434.594 where: short stacking energy: -200.867 Base-Backbone interact. energy: 4.026 local terms energy: -193.593173 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -606.111774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.111774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.269498 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -177.578 Base-Backbone interact. energy: -1.001 local terms energy: -196.602672 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: 3.158 (S_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: 74 Temperature: 1.150000 Total energy: -582.505285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.505285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.318101 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -180.568 Base-Backbone interact. energy: -0.226 local terms energy: -179.614664 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -545.882013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.882013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517554 (E_RNA) where: Base-Base interactions energy: -362.196 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.620 local terms energy: -184.701704 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 1.636 (S_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: 74 Temperature: 1.250000 Total energy: -531.574054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.574054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.988292 (E_RNA) where: Base-Base interactions energy: -375.459 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.196 local terms energy: -158.333096 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 2.414 (S_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: 74 Temperature: 1.300000 Total energy: -523.698227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.698227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.205455 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.231 local terms energy: -174.911762 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -463.204479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.204479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.648661 (E_RNA) where: Base-Base interactions energy: -336.283 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.511 local terms energy: -128.854237 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -645.559486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.559486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.014095 (E_RNA) where: Base-Base interactions energy: -442.814 where: short stacking energy: -199.682 Base-Backbone interact. energy: -0.204 local terms energy: -203.996124 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -61.507 Dist. restrs. and SS energy: 1.455 (S_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: 75 Temperature: 0.950000 Total energy: -637.436009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.436009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.465303 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -199.363 Base-Backbone interact. energy: -1.205 local terms energy: -205.113275 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -621.069792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.069792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.448603 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -187.923 Base-Backbone interact. energy: -0.455 local terms energy: -197.523207 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -603.965440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.976024 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -182.268 Base-Backbone interact. energy: -0.791 local terms energy: -201.112557 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -606.285818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.285818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.185120 (E_RNA) where: Base-Base interactions energy: -393.853 where: short stacking energy: -184.110 Base-Backbone interact. energy: 0.804 local terms energy: -216.136511 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -65.315 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -573.786815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.786815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.099053 (E_RNA) where: Base-Base interactions energy: -382.561 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.961 local terms energy: -190.576717 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 0.312 (S_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: 75 Temperature: 1.200000 Total energy: -557.430494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.430494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.914054 (E_RNA) where: Base-Base interactions energy: -378.281 where: short stacking energy: -176.954 Base-Backbone interact. energy: 0.985 local terms energy: -181.618256 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -520.595035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.595035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.379081 (E_RNA) where: Base-Base interactions energy: -371.594 where: short stacking energy: -151.629 Base-Backbone interact. energy: 0.206 local terms energy: -150.991932 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 1.784 (S_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: 75 Temperature: 1.300000 Total energy: -496.262593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.262593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.332815 (E_RNA) where: Base-Base interactions energy: -338.102 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.604 local terms energy: -162.627409 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -427.715901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.715901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.067967 (E_RNA) where: Base-Base interactions energy: -268.401 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.355 local terms energy: -161.312075 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -649.311083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.311083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.167495 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -190.380 Base-Backbone interact. energy: -0.414 local terms energy: -218.505554 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: 1.856 (S_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: 76 Temperature: 0.950000 Total energy: -654.305035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.305035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.748128 (E_RNA) where: Base-Base interactions energy: -448.785 where: short stacking energy: -191.082 Base-Backbone interact. energy: -0.591 local terms energy: -207.371650 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. 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: -641.190929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.190929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.675379 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -190.658 Base-Backbone interact. energy: -1.374 local terms energy: -202.372716 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -598.074597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.628713 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -181.084 Base-Backbone interact. energy: -0.591 local terms energy: -204.337558 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -603.092066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.092066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.632904 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -183.210 Base-Backbone interact. energy: 1.233 local terms energy: -189.274009 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -61.148 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -567.766434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.659436 (E_RNA) where: Base-Base interactions energy: -386.533 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.411 local terms energy: -182.715987 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 1.893 (S_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: 76 Temperature: 1.200000 Total energy: -547.923007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.923007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.059780 (E_RNA) where: Base-Base interactions energy: -380.500 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.873 local terms energy: -168.686336 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -53.894 Dist. restrs. and SS energy: 2.137 (S_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: 76 Temperature: 1.250000 Total energy: -535.045961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.045961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.019119 (E_RNA) where: Base-Base interactions energy: -355.905 where: short stacking energy: -153.996 Base-Backbone interact. energy: 0.691 local terms energy: -180.805172 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.973 (S_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: 76 Temperature: 1.300000 Total energy: -508.793881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.793881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.437761 (E_RNA) where: Base-Base interactions energy: -356.136 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.598 local terms energy: -153.704497 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. 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: -431.810058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.810058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.417630 (E_RNA) where: Base-Base interactions energy: -300.401 where: short stacking energy: -124.111 Base-Backbone interact. energy: 3.558 local terms energy: -137.574784 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -649.504948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.504948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.392182 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -201.664 Base-Backbone interact. energy: -0.309 local terms energy: -210.303822 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: 1.887 (S_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: 77 Temperature: 0.950000 Total energy: -637.035971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.035971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.583998 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -182.129 Base-Backbone interact. energy: -0.020 local terms energy: -208.454783 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -625.627452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.627452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.113643 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -189.473 Base-Backbone interact. energy: -0.377 local terms energy: -203.565443 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -59.655 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -613.567351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.567351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.709971 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -177.201 Base-Backbone interact. energy: -1.630 local terms energy: -203.320314 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -58.679 Dist. restrs. and SS energy: 2.143 (S_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: 77 Temperature: 1.100000 Total energy: -597.206210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.206210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803811 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -186.465 Base-Backbone interact. energy: 1.666 local terms energy: -193.118767 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: 1.598 (S_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: -572.583843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.583843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709141 (E_RNA) where: Base-Base interactions energy: -380.976 where: short stacking energy: -174.112 Base-Backbone interact. energy: 0.865 local terms energy: -194.597549 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -58.405 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -563.670602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.670602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.461014 (E_RNA) where: Base-Base interactions energy: -377.311 where: short stacking energy: -157.154 Base-Backbone interact. energy: -1.064 local terms energy: -189.086402 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 3.790 (S_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: 77 Temperature: 1.250000 Total energy: -562.745712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.745712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.538189 (E_RNA) where: Base-Base interactions energy: -385.348 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.111 local terms energy: -178.079046 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: 0.792 (S_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: 77 Temperature: 1.300000 Total energy: -478.756713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.756713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.462226 (E_RNA) where: Base-Base interactions energy: -316.656 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.603 local terms energy: -162.202751 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. 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: -397.918250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.918250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.833362 (E_RNA) where: Base-Base interactions energy: -267.156 where: short stacking energy: -99.513 Base-Backbone interact. energy: -0.091 local terms energy: -134.586647 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -661.474480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.474480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.182306 (E_RNA) where: Base-Base interactions energy: -448.673 where: short stacking energy: -202.581 Base-Backbone interact. energy: 0.276 local terms energy: -216.785696 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -64.282 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -647.100051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.100051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.600965 (E_RNA) where: Base-Base interactions energy: -433.024 where: short stacking energy: -186.743 Base-Backbone interact. energy: 0.811 local terms energy: -217.387323 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -627.582154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.582154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.240014 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -189.067 Base-Backbone interact. energy: -0.349 local terms energy: -210.083603 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -63.830 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -602.743620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.743620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.893988 (E_RNA) where: Base-Base interactions energy: -402.880 where: short stacking energy: -174.459 Base-Backbone interact. energy: -1.106 local terms energy: -200.907277 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -589.666858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.666858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.072452 (E_RNA) where: Base-Base interactions energy: -406.425 where: short stacking energy: -175.391 Base-Backbone interact. energy: -0.194 local terms energy: -183.454242 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: 0.406 (S_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: 78 Temperature: 1.150000 Total energy: -568.396448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.396448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389663 (E_RNA) where: Base-Base interactions energy: -394.377 where: short stacking energy: -177.563 Base-Backbone interact. energy: -1.341 local terms energy: -174.672477 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 1.993 (S_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: 78 Temperature: 1.200000 Total energy: -567.041636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.041636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.685827 (E_RNA) where: Base-Base interactions energy: -378.120 where: short stacking energy: -165.158 Base-Backbone interact. energy: 0.139 local terms energy: -190.704888 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 1.644 (S_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: 78 Temperature: 1.250000 Total energy: -551.074651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.074651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.605096 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.348 local terms energy: -162.664625 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 2.530 (S_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: 78 Temperature: 1.300000 Total energy: -497.318881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.318881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.223658 (E_RNA) where: Base-Base interactions energy: -346.675 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.732 local terms energy: -151.816582 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -430.454154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.454154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.930889 (E_RNA) where: Base-Base interactions energy: -286.503 where: short stacking energy: -134.420 Base-Backbone interact. energy: 1.042 local terms energy: -147.469694 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -665.842716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.842716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.635787 (E_RNA) where: Base-Base interactions energy: -448.082 where: short stacking energy: -200.676 Base-Backbone interact. energy: -0.076 local terms energy: -219.477244 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -63.280 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -636.083582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.083582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.088643 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -194.693 Base-Backbone interact. energy: 0.331 local terms energy: -203.889737 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -630.429424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.429424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.997510 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -202.562 Base-Backbone interact. energy: -0.094 local terms energy: -201.472483 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -621.904096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.904096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.419216 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -190.018 Base-Backbone interact. energy: 0.808 local terms energy: -200.665787 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -62.047 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -564.945991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.945991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800393 (E_RNA) where: Base-Base interactions energy: -392.309 where: short stacking energy: -157.528 Base-Backbone interact. energy: -1.140 local terms energy: -173.351617 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 1.854 (S_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: 79 Temperature: 1.150000 Total energy: -580.069171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.069171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.589258 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.342 local terms energy: -184.550610 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -59.094 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -548.840270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.840270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.892242 (E_RNA) where: Base-Base interactions energy: -378.333 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.692 local terms energy: -170.867207 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 1.052 (S_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: 79 Temperature: 1.250000 Total energy: -545.445980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.445980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.737303 (E_RNA) where: Base-Base interactions energy: -367.381 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.154 local terms energy: -179.201954 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 1.291 (S_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: 79 Temperature: 1.300000 Total energy: -517.266813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.266813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.728342 (E_RNA) where: Base-Base interactions energy: -368.720 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.554 local terms energy: -149.453738 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -432.619651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.619651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.580821 (E_RNA) where: Base-Base interactions energy: -303.922 where: short stacking energy: -112.434 Base-Backbone interact. energy: -0.630 local terms energy: -129.028830 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -661.147569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.147569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.709237 (E_RNA) where: Base-Base interactions energy: -451.238 where: short stacking energy: -204.249 Base-Backbone interact. energy: -1.168 local terms energy: -210.303315 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -632.323933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.323933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.527099 (E_RNA) where: Base-Base interactions energy: -425.963 where: short stacking energy: -186.153 Base-Backbone interact. energy: -0.042 local terms energy: -207.522125 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -633.156143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.156143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.700758 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -188.621 Base-Backbone interact. energy: 0.295 local terms energy: -207.978816 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -65.834 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -608.828671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.828671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.176413 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -176.346 Base-Backbone interact. energy: -0.528 local terms energy: -196.872965 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -60.913 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. 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: -588.225287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.225287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.478931 (E_RNA) where: Base-Base interactions energy: -396.067 where: short stacking energy: -175.117 Base-Backbone interact. energy: -0.281 local terms energy: -194.131243 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 2.254 (S_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: 80 Temperature: 1.150000 Total energy: -585.679488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.537499 (E_RNA) where: Base-Base interactions energy: -391.374 where: short stacking energy: -176.571 Base-Backbone interact. energy: -0.570 local terms energy: -195.592666 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -546.770522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.770522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.521114 (E_RNA) where: Base-Base interactions energy: -374.122 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.605 local terms energy: -173.794227 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -55.110 Dist. restrs. and SS energy: 1.751 (S_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: 80 Temperature: 1.250000 Total energy: -508.151510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.151510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.648560 (E_RNA) where: Base-Base interactions energy: -341.153 where: short stacking energy: -143.060 Base-Backbone interact. energy: -0.571 local terms energy: -169.924699 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 3.497 (S_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: 80 Temperature: 1.300000 Total energy: -465.340537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.340537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.304756 (E_RNA) where: Base-Base interactions energy: -306.759 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.345 local terms energy: -160.201287 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -484.567684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.567684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.038167 (E_RNA) where: Base-Base interactions energy: -343.163 where: short stacking energy: -138.377 Base-Backbone interact. energy: 0.991 local terms energy: -145.865981 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -654.049301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.049301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.214282 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -191.611 Base-Backbone interact. energy: -0.189 local terms energy: -214.481916 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -625.879548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.879548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.255173 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.474 local terms energy: -194.251345 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: 2.376 (S_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: 81 Temperature: 1.000000 Total energy: -614.503667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.503667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.873520 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -190.621 Base-Backbone interact. energy: 0.798 local terms energy: -197.855362 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -606.294363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.294363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.217162 (E_RNA) where: Base-Base interactions energy: -402.917 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.108 local terms energy: -205.191989 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. 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: -576.956428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.956428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.939393 (E_RNA) where: Base-Base interactions energy: -403.636 where: short stacking energy: -178.360 Base-Backbone interact. energy: 0.669 local terms energy: -174.971468 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.983 (S_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: 81 Temperature: 1.150000 Total energy: -546.539223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.539223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.910702 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.427 local terms energy: -156.543500 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -553.664657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.664657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.244725 (E_RNA) where: Base-Base interactions energy: -365.952 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.942 local terms energy: -187.350084 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -503.059146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.059146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916184 (E_RNA) where: Base-Base interactions energy: -344.295 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.392 local terms energy: -160.228343 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 1.857 (S_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: 81 Temperature: 1.300000 Total energy: -465.317559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.317559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.276559 (E_RNA) where: Base-Base interactions energy: -319.863 where: short stacking energy: -127.333 Base-Backbone interact. energy: -1.545 local terms energy: -147.868826 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -473.507319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.507319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.540179 (E_RNA) where: Base-Base interactions energy: -336.563 where: short stacking energy: -123.009 Base-Backbone interact. energy: 1.592 local terms energy: -141.569703 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -635.193363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.193363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.978462 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -187.474 Base-Backbone interact. energy: -1.142 local terms energy: -203.052094 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -61.017 Dist. restrs. and SS energy: 1.785 (S_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: 82 Temperature: 0.950000 Total energy: -647.390679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.390679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.235983 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -188.544 Base-Backbone interact. energy: -1.002 local terms energy: -215.992505 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -65.597 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -635.607163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.607163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.912742 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -190.529 Base-Backbone interact. energy: -0.773 local terms energy: -211.571934 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: 2.306 (S_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: 82 Temperature: 1.050000 Total energy: -608.260599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.260599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.343153 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -180.095 Base-Backbone interact. energy: -0.477 local terms energy: -185.966166 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -56.912 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. 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: -594.870428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.870428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583905 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -183.309 Base-Backbone interact. energy: -0.191 local terms energy: -191.052410 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -60.748 Dist. restrs. and SS energy: 0.713 (S_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: 82 Temperature: 1.150000 Total energy: -554.129217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.129217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.353707 (E_RNA) where: Base-Base interactions energy: -363.306 where: short stacking energy: -150.185 Base-Backbone interact. energy: 0.425 local terms energy: -193.472144 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -551.057322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.005397 (E_RNA) where: Base-Base interactions energy: -364.901 where: short stacking energy: -147.847 Base-Backbone interact. energy: 0.147 local terms energy: -188.250936 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 1.948 (S_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: 82 Temperature: 1.250000 Total energy: -497.971544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.971544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.292100 (E_RNA) where: Base-Base interactions energy: -343.390 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.814 local terms energy: -155.088099 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 1.321 (S_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: 82 Temperature: 1.300000 Total energy: -476.943740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.943740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.397375 (E_RNA) where: Base-Base interactions energy: -330.934 where: short stacking energy: -136.514 Base-Backbone interact. energy: 2.152 local terms energy: -150.614942 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -436.103741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.103741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.122077 (E_RNA) where: Base-Base interactions energy: -293.697 where: short stacking energy: -115.321 Base-Backbone interact. energy: -1.027 local terms energy: -148.398574 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -637.602466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.602466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.797410 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -196.191 Base-Backbone interact. energy: 0.324 local terms energy: -215.303305 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. 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: -648.124923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.124923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.414150 (E_RNA) where: Base-Base interactions energy: -444.308 where: short stacking energy: -205.168 Base-Backbone interact. energy: 0.656 local terms energy: -206.761898 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: 2.289 (S_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: -616.779896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.779896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.455531 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -191.631 Base-Backbone interact. energy: 4.185 local terms energy: -209.733721 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: 2.676 (S_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: 83 Temperature: 1.050000 Total energy: -606.635230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.635230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.489779 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -174.235 Base-Backbone interact. energy: -1.626 local terms energy: -208.189720 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: 2.855 (S_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: 83 Temperature: 1.100000 Total energy: -618.019056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.019056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.608656 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -191.548 Base-Backbone interact. energy: -0.077 local terms energy: -197.672342 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -57.286 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -573.460377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686126 (E_RNA) where: Base-Base interactions energy: -387.394 where: short stacking energy: -192.466 Base-Backbone interact. energy: -1.117 local terms energy: -186.175145 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -555.539758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.539758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.991029 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.214 local terms energy: -173.473962 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -506.366783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.366783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.850091 (E_RNA) where: Base-Base interactions energy: -341.614 where: short stacking energy: -127.902 Base-Backbone interact. energy: -0.290 local terms energy: -165.946221 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 1.483 (S_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: 83 Temperature: 1.300000 Total energy: -496.135768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.135768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.864480 (E_RNA) where: Base-Base interactions energy: -334.181 where: short stacking energy: -139.656 Base-Backbone interact. energy: 0.026 local terms energy: -162.709373 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -454.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.886499 (E_RNA) where: Base-Base interactions energy: -302.512 where: short stacking energy: -119.337 Base-Backbone interact. energy: 2.091 local terms energy: -156.465404 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. 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: -658.638486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.638486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.922937 (E_RNA) where: Base-Base interactions energy: -457.838 where: short stacking energy: -204.873 Base-Backbone interact. energy: 1.035 local terms energy: -204.119791 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -63.734 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -640.647325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.647325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.800254 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -194.133 Base-Backbone interact. energy: 1.641 local terms energy: -209.332348 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -57.563 Dist. restrs. and SS energy: 2.153 (S_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: 84 Temperature: 1.000000 Total energy: -636.625935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.625935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.669787 (E_RNA) where: Base-Base interactions energy: -436.734 where: short stacking energy: -193.387 Base-Backbone interact. energy: 0.810 local terms energy: -202.746018 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -57.698 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -628.520452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.520452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.076160 (E_RNA) where: Base-Base interactions energy: -433.914 where: short stacking energy: -183.617 Base-Backbone interact. energy: -0.528 local terms energy: -196.634371 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -56.598 Dist. restrs. and SS energy: 2.556 (S_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: 84 Temperature: 1.100000 Total energy: -601.558669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.558669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.171984 (E_RNA) where: Base-Base interactions energy: -402.219 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.205 local terms energy: -201.748603 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -551.747665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.747665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.520932 (E_RNA) where: Base-Base interactions energy: -370.077 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.474 local terms energy: -181.969983 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -518.760295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.760295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.887873 (E_RNA) where: Base-Base interactions energy: -349.440 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.169 local terms energy: -171.278932 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -538.537878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.537878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022990 (E_RNA) where: Base-Base interactions energy: -367.510 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.284 local terms energy: -172.228893 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 1.485 (S_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: 84 Temperature: 1.300000 Total energy: -457.133625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.133625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.447217 (E_RNA) where: Base-Base interactions energy: -317.574 where: short stacking energy: -142.819 Base-Backbone interact. energy: 1.678 local terms energy: -145.551497 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. 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: -467.227991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.227991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.219644 (E_RNA) where: Base-Base interactions energy: -300.157 where: short stacking energy: -128.520 Base-Backbone interact. energy: -1.160 local terms energy: -169.903172 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. 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: -645.144981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.144981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.900955 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -191.463 Base-Backbone interact. energy: -0.582 local terms energy: -210.220790 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -630.696551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.696551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.291304 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -188.345 Base-Backbone interact. energy: -1.102 local terms energy: -204.708083 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: 1.595 (S_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: 85 Temperature: 1.000000 Total energy: -617.750022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.750022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.380401 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -188.008 Base-Backbone interact. energy: -2.074 local terms energy: -202.439592 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -58.186 Dist. restrs. and SS energy: 2.630 (S_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: 85 Temperature: 1.050000 Total energy: -618.076388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.076388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.740288 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -184.500 Base-Backbone interact. energy: -0.162 local terms energy: -203.555808 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -611.637595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.637595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.818909 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -186.880 Base-Backbone interact. energy: 0.864 local terms energy: -195.819870 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -577.210706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.210706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.300340 (E_RNA) where: Base-Base interactions energy: -394.343 where: short stacking energy: -169.308 Base-Backbone interact. energy: 2.910 local terms energy: -186.866552 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -507.924076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.924076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.763061 (E_RNA) where: Base-Base interactions energy: -339.417 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.794 local terms energy: -171.552874 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -526.632669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.632669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.113730 (E_RNA) where: Base-Base interactions energy: -371.214 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.137 local terms energy: -157.762742 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 2.481 (S_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: 85 Temperature: 1.300000 Total energy: -494.034447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.034447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.951151 (E_RNA) where: Base-Base interactions energy: -344.403 where: short stacking energy: -142.319 Base-Backbone interact. energy: -1.257 local terms energy: -149.291529 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. 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: -439.217898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.217898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.083058 (E_RNA) where: Base-Base interactions energy: -296.582 where: short stacking energy: -125.028 Base-Backbone interact. energy: -0.468 local terms energy: -144.033094 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -652.888438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.888438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.821490 (E_RNA) where: Base-Base interactions energy: -447.096 where: short stacking energy: -199.239 Base-Backbone interact. energy: -0.676 local terms energy: -207.048813 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -641.243924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.243924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.932665 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -188.198 Base-Backbone interact. energy: -0.023 local terms energy: -207.717277 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -61.881 Dist. restrs. and SS energy: 1.689 (S_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: 86 Temperature: 1.000000 Total energy: -643.614779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.614779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.329730 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -197.314 Base-Backbone interact. energy: -0.076 local terms energy: -202.571767 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -603.953288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.953288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.208087 (E_RNA) where: Base-Base interactions energy: -401.711 where: short stacking energy: -180.383 Base-Backbone interact. energy: -0.786 local terms energy: -203.710207 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -598.195353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.195353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.671015 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -172.943 Base-Backbone interact. energy: 1.486 local terms energy: -190.801947 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -56.946 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -557.601517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.601517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.332204 (E_RNA) where: Base-Base interactions energy: -375.805 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.406 local terms energy: -183.121844 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -54.622 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -530.407224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.407224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.337772 (E_RNA) where: Base-Base interactions energy: -355.625 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.207 local terms energy: -175.505628 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -523.113983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.113983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.107466 (E_RNA) where: Base-Base interactions energy: -336.908 where: short stacking energy: -153.778 Base-Backbone interact. energy: 1.611 local terms energy: -191.811097 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 3.993 (S_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: 86 Temperature: 1.300000 Total energy: -520.510813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.510813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.621265 (E_RNA) where: Base-Base interactions energy: -345.207 where: short stacking energy: -144.246 Base-Backbone interact. energy: 0.912 local terms energy: -180.326265 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -458.511266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.511266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.119829 (E_RNA) where: Base-Base interactions energy: -302.071 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.140 local terms energy: -158.908550 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -644.926994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.926994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.027886 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -198.373 Base-Backbone interact. energy: -0.398 local terms energy: -216.845295 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -646.292224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.292224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.440006 (E_RNA) where: Base-Base interactions energy: -447.700 where: short stacking energy: -190.969 Base-Backbone interact. energy: -0.832 local terms energy: -199.908485 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -637.857903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.857903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.091618 (E_RNA) where: Base-Base interactions energy: -439.863 where: short stacking energy: -181.305 Base-Backbone interact. energy: -0.262 local terms energy: -198.967046 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -55.333 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -613.412754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.412754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.916911 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -172.480 Base-Backbone interact. energy: 1.071 local terms energy: -205.338952 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -574.566188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.566188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.111595 (E_RNA) where: Base-Base interactions energy: -369.789 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.795 local terms energy: -208.527401 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -62.264 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -549.895048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.895048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.443233 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.269 local terms energy: -171.626852 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -530.133023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.133023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.002399 (E_RNA) where: Base-Base interactions energy: -351.108 where: short stacking energy: -157.322 Base-Backbone interact. energy: 0.759 local terms energy: -181.653699 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 1.869 (S_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: 87 Temperature: 1.250000 Total energy: -528.258218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.258218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.271687 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -164.359 Base-Backbone interact. energy: 0.172 local terms energy: -157.401940 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -510.136296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.136296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.673819 (E_RNA) where: Base-Base interactions energy: -354.295 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.737 local terms energy: -157.641824 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -480.702637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.702637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.899046 (E_RNA) where: Base-Base interactions energy: -346.826 where: short stacking energy: -132.072 Base-Backbone interact. energy: 0.073 local terms energy: -136.145764 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. 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: -651.125977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.125977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.165599 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -194.810 Base-Backbone interact. energy: 0.048 local terms energy: -213.184604 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -638.353927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.353927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.361515 (E_RNA) where: Base-Base interactions energy: -440.572 where: short stacking energy: -199.554 Base-Backbone interact. energy: 0.030 local terms energy: -199.818862 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -61.878 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -616.785999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.785999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.904371 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -185.866 Base-Backbone interact. energy: -0.715 local terms energy: -192.127515 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -54.070 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -602.205457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.205457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.503701 (E_RNA) where: Base-Base interactions energy: -403.581 where: short stacking energy: -184.046 Base-Backbone interact. energy: -1.684 local terms energy: -199.239092 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -56.789 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -576.481866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.481866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.483631 (E_RNA) where: Base-Base interactions energy: -394.419 where: short stacking energy: -170.732 Base-Backbone interact. energy: 1.189 local terms energy: -184.253448 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -568.714475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187685 (E_RNA) where: Base-Base interactions energy: -388.249 where: short stacking energy: -170.332 Base-Backbone interact. energy: 0.899 local terms energy: -182.837616 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -544.044907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.044907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.246392 (E_RNA) where: Base-Base interactions energy: -369.711 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.599 local terms energy: -174.936848 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 1.201 (S_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: 88 Temperature: 1.250000 Total energy: -564.099806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.099806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.501702 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.790 local terms energy: -181.048107 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -538.906868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.906868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.956058 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.368 local terms energy: -163.347533 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -446.247013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.247013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.069758 (E_RNA) where: Base-Base interactions energy: -298.324 where: short stacking energy: -123.862 Base-Backbone interact. energy: -0.599 local terms energy: -149.146420 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. 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: -640.680491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.680491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.523579 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -190.640 Base-Backbone interact. energy: -0.586 local terms energy: -203.888497 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -640.563101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.563101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.867883 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -195.519 Base-Backbone interact. energy: -0.774 local terms energy: -204.507984 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -64.784 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -620.412471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.412471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.925587 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -179.083 Base-Backbone interact. energy: -0.038 local terms energy: -210.833617 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -56.057 Dist. restrs. and SS energy: 2.513 (S_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: 89 Temperature: 1.050000 Total energy: -591.094818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.094818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394776 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -177.751 Base-Backbone interact. energy: 0.929 local terms energy: -184.256660 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. 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: -586.316796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.316796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.977755 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -174.755 Base-Backbone interact. energy: 1.472 local terms energy: -191.149072 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -55.467 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -544.925784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.925784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.253946 (E_RNA) where: Base-Base interactions energy: -366.406 where: short stacking energy: -171.272 Base-Backbone interact. energy: 0.669 local terms energy: -183.516649 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -515.219971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.219971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.969028 (E_RNA) where: Base-Base interactions energy: -335.756 where: short stacking energy: -132.601 Base-Backbone interact. energy: -0.571 local terms energy: -180.641736 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 1.749 (S_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: 89 Temperature: 1.250000 Total energy: -551.627187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.627187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.206412 (E_RNA) where: Base-Base interactions energy: -396.257 where: short stacking energy: -165.064 Base-Backbone interact. energy: 4.249 local terms energy: -161.198362 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -515.246702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.246702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.282092 (E_RNA) where: Base-Base interactions energy: -348.331 where: short stacking energy: -148.777 Base-Backbone interact. energy: -0.878 local terms energy: -169.073397 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -465.472435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.472435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.615937 (E_RNA) where: Base-Base interactions energy: -332.337 where: short stacking energy: -136.691 Base-Backbone interact. energy: 0.350 local terms energy: -134.629070 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. 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: -636.008775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.008775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.270830 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -191.656 Base-Backbone interact. energy: -0.171 local terms energy: -213.008732 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -58.578 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -646.591715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.591715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.278451 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -196.156 Base-Backbone interact. energy: -1.333 local terms energy: -208.545434 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -62.819 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -616.126022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.126022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.407704 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -175.640 Base-Backbone interact. energy: -0.429 local terms energy: -192.911236 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -607.952197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.952197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.991770 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -175.340 Base-Backbone interact. energy: -0.157 local terms energy: -194.880453 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -56.222 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -583.345912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.345912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.402445 (E_RNA) where: Base-Base interactions energy: -393.333 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.443 local terms energy: -191.626066 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -561.749165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.749165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938335 (E_RNA) where: Base-Base interactions energy: -384.443 where: short stacking energy: -169.965 Base-Backbone interact. energy: -1.686 local terms energy: -180.808893 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -547.959507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.959507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.059281 (E_RNA) where: Base-Base interactions energy: -364.712 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.671 local terms energy: -182.676775 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -519.236976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.236976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.916175 (E_RNA) where: Base-Base interactions energy: -352.664 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.253 local terms energy: -169.999386 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 3.679 (S_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: -505.221374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.221374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.742320 (E_RNA) where: Base-Base interactions energy: -333.873 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.271 local terms energy: -173.598128 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. 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: -485.966403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.966403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.378525 (E_RNA) where: Base-Base interactions energy: -333.395 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.182 local terms energy: -153.801349 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. 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: -648.721851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.721851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.287628 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -190.726 Base-Backbone interact. energy: -0.092 local terms energy: -212.062928 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -64.663 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -660.470754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.470754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.370266 (E_RNA) where: Base-Base interactions energy: -448.563 where: short stacking energy: -210.502 Base-Backbone interact. energy: -0.414 local terms energy: -213.393616 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. 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: -604.222421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.222421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.549330 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -174.845 Base-Backbone interact. energy: -1.172 local terms energy: -185.732287 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -53.877 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -613.854386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.854386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.242463 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -185.097 Base-Backbone interact. energy: 0.436 local terms energy: -200.036810 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -58.226 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -592.815203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.815203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.558620 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -184.082 Base-Backbone interact. energy: -0.589 local terms energy: -188.179794 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -60.189 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -554.209470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.209470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.837828 (E_RNA) where: Base-Base interactions energy: -368.070 where: short stacking energy: -164.146 Base-Backbone interact. energy: 1.090 local terms energy: -187.857863 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -547.483118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.483118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.938412 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.227 local terms energy: -168.898444 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. 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: -519.431869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.431869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.644578 (E_RNA) where: Base-Base interactions energy: -359.144 where: short stacking energy: -138.312 Base-Backbone interact. energy: 0.450 local terms energy: -163.951095 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -494.196622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.196622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.052276 (E_RNA) where: Base-Base interactions energy: -333.201 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.187 local terms energy: -161.664183 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. 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: -427.789765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.789765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.097645 (E_RNA) where: Base-Base interactions energy: -278.913 where: short stacking energy: -109.730 Base-Backbone interact. energy: -0.598 local terms energy: -148.586100 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -655.152722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.152722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.589836 (E_RNA) where: Base-Base interactions energy: -454.801 where: short stacking energy: -206.814 Base-Backbone interact. energy: -0.429 local terms energy: -202.359988 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -633.534144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.534144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.848284 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -188.503 Base-Backbone interact. energy: -0.343 local terms energy: -206.159279 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: 3.314 (S_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: 92 Temperature: 1.000000 Total energy: -627.746804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.746804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.947378 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -191.251 Base-Backbone interact. energy: -0.012 local terms energy: -193.038304 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -60.365 Dist. restrs. and SS energy: 2.201 (S_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: 92 Temperature: 1.050000 Total energy: -586.890445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.123989 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -173.698 Base-Backbone interact. energy: -1.003 local terms energy: -181.181475 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -578.277498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.277498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453621 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.235 local terms energy: -173.742378 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 1.176 (S_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: 92 Temperature: 1.150000 Total energy: -551.057519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205141 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -156.414 Base-Backbone interact. energy: -1.629 local terms energy: -173.874612 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -557.054797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.054797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.437505 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -184.112 Base-Backbone interact. energy: 2.664 local terms energy: -166.585222 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 3.383 (S_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: 92 Temperature: 1.250000 Total energy: -508.117983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.117983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.484864 (E_RNA) where: Base-Base interactions energy: -342.772 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.163 local terms energy: -166.549679 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -524.778015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.778015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.007565 (E_RNA) where: Base-Base interactions energy: -351.802 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.244 local terms energy: -173.962207 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. 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: -466.069459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.069459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.823535 (E_RNA) where: Base-Base interactions energy: -303.604 where: short stacking energy: -136.093 Base-Backbone interact. energy: -0.353 local terms energy: -164.865699 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -670.164779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.164779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.636075 (E_RNA) where: Base-Base interactions energy: -454.992 where: short stacking energy: -200.537 Base-Backbone interact. energy: -0.220 local terms energy: -217.424226 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -640.349684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.349684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.149304 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -187.183 Base-Backbone interact. energy: -0.569 local terms energy: -207.667124 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -627.847815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.847815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.472082 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -182.734 Base-Backbone interact. energy: -0.856 local terms energy: -202.934146 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -58.061 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -597.588567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.588567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.357101 (E_RNA) where: Base-Base interactions energy: -402.378 where: short stacking energy: -183.581 Base-Backbone interact. energy: -0.112 local terms energy: -196.866757 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: 1.769 (S_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: 93 Temperature: 1.100000 Total energy: -594.350237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.350237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.958973 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.245 local terms energy: -190.716394 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.609 (S_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: 93 Temperature: 1.150000 Total energy: -572.365228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.365228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570445 (E_RNA) where: Base-Base interactions energy: -386.094 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.137 local terms energy: -189.339296 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -518.893692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.893692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.028890 (E_RNA) where: Base-Base interactions energy: -362.986 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.190 local terms energy: -157.852175 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -539.605236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.605236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.987567 (E_RNA) where: Base-Base interactions energy: -348.391 where: short stacking energy: -159.091 Base-Backbone interact. energy: 0.007 local terms energy: -192.603042 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 1.382 (S_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: 93 Temperature: 1.300000 Total energy: -503.518315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.518315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.126091 (E_RNA) where: Base-Base interactions energy: -341.330 where: short stacking energy: -144.168 Base-Backbone interact. energy: -0.360 local terms energy: -165.436261 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. 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: -492.078801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.078801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.715514 (E_RNA) where: Base-Base interactions energy: -329.321 where: short stacking energy: -138.725 Base-Backbone interact. energy: -0.302 local terms energy: -164.092779 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -655.248504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.248504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.203746 (E_RNA) where: Base-Base interactions energy: -438.579 where: short stacking energy: -198.056 Base-Backbone interact. energy: -0.230 local terms energy: -218.395173 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -646.219301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.219301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.345810 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -189.459 Base-Backbone interact. energy: 0.531 local terms energy: -210.993769 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -619.712002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.712002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.915705 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -187.962 Base-Backbone interact. energy: -0.318 local terms energy: -189.187162 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -57.129 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -593.936028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.936028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.210684 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.545 local terms energy: -188.700430 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -576.333176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.333176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.876693 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -157.201 Base-Backbone interact. energy: -1.261 local terms energy: -186.289502 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 2.544 (S_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: 94 Temperature: 1.150000 Total energy: -572.753963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.753963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183391 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.400 local terms energy: -190.522870 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -563.751657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.470412 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.477 local terms energy: -183.212586 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. 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: -490.331342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.331342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.949664 (E_RNA) where: Base-Base interactions energy: -349.554 where: short stacking energy: -147.980 Base-Backbone interact. energy: -1.361 local terms energy: -140.034161 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.618 (S_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: 94 Temperature: 1.300000 Total energy: -496.703397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.703397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.232485 (E_RNA) where: Base-Base interactions energy: -338.972 where: short stacking energy: -141.210 Base-Backbone interact. energy: 1.797 local terms energy: -161.057318 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 1.529 (S_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: 94 Temperature: 1.350000 Total energy: -453.592863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.592863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.021325 (E_RNA) where: Base-Base interactions energy: -288.890 where: short stacking energy: -120.505 Base-Backbone interact. energy: -0.668 local terms energy: -165.462993 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -648.939590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.939590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.699567 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -194.836 Base-Backbone interact. energy: -0.306 local terms energy: -230.103429 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -68.974 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -663.790117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.790117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.518007 (E_RNA) where: Base-Base interactions energy: -461.191 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.817 local terms energy: -204.509463 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -64.421 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -628.289282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.289282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.890192 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -183.031 Base-Backbone interact. energy: -0.052 local terms energy: -207.616838 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -610.112558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.112558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.113464 (E_RNA) where: Base-Base interactions energy: -398.653 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.926 local terms energy: -212.535100 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -572.384174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.384174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.538001 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.956 local terms energy: -181.660372 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -575.976273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.976273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.541740 (E_RNA) where: Base-Base interactions energy: -389.480 where: short stacking energy: -163.956 Base-Backbone interact. energy: 0.339 local terms energy: -189.401576 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -545.317913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.317913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.291941 (E_RNA) where: Base-Base interactions energy: -369.960 where: short stacking energy: -156.787 Base-Backbone interact. energy: 1.739 local terms energy: -179.071374 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -498.391746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.391746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.167615 (E_RNA) where: Base-Base interactions energy: -336.436 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.256 local terms energy: -163.475814 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -479.647017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.647017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.741039 (E_RNA) where: Base-Base interactions energy: -311.825 where: short stacking energy: -133.054 Base-Backbone interact. energy: -0.192 local terms energy: -168.724198 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 1.094 (S_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: 95 Temperature: 1.350000 Total energy: -435.944642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.944642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.994208 (E_RNA) where: Base-Base interactions energy: -284.683 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.211 local terms energy: -154.100700 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -662.222716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.222716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.422088 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -208.993 Base-Backbone interact. energy: -0.256 local terms energy: -220.139156 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -62.734 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -649.348194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.348194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.058931 (E_RNA) where: Base-Base interactions energy: -454.252 where: short stacking energy: -202.199 Base-Backbone interact. energy: -0.350 local terms energy: -197.456434 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -613.695613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.695613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.938453 (E_RNA) where: Base-Base interactions energy: -417.451 where: short stacking energy: -192.482 Base-Backbone interact. energy: -1.345 local terms energy: -198.141759 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -615.243990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.243990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.262997 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -177.807 Base-Backbone interact. energy: -1.439 local terms energy: -200.338309 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -582.876501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.876501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994226 (E_RNA) where: Base-Base interactions energy: -395.379 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.784 local terms energy: -188.831432 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -563.833914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.833914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.156955 (E_RNA) where: Base-Base interactions energy: -380.900 where: short stacking energy: -176.532 Base-Backbone interact. energy: -0.086 local terms energy: -185.170484 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 2.323 (S_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: 96 Temperature: 1.200000 Total energy: -523.005910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.005910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.827066 (E_RNA) where: Base-Base interactions energy: -336.560 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.150 local terms energy: -187.117428 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -538.025214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.025214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.141455 (E_RNA) where: Base-Base interactions energy: -367.300 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.748 local terms energy: -172.093429 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 2.116 (S_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: 96 Temperature: 1.300000 Total energy: -450.650481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.650481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.776968 (E_RNA) where: Base-Base interactions energy: -294.876 where: short stacking energy: -129.256 Base-Backbone interact. energy: 3.068 local terms energy: -162.968093 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -470.175486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.175486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.456760 (E_RNA) where: Base-Base interactions energy: -323.888 where: short stacking energy: -127.734 Base-Backbone interact. energy: 1.336 local terms energy: -149.904702 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -673.718384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.718384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.028776 (E_RNA) where: Base-Base interactions energy: -455.996 where: short stacking energy: -207.529 Base-Backbone interact. energy: -0.490 local terms energy: -219.543539 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -649.635248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.635248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.717448 (E_RNA) where: Base-Base interactions energy: -448.866 where: short stacking energy: -200.133 Base-Backbone interact. energy: 0.494 local terms energy: -203.344739 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -616.479910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.479910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.339794 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -184.912 Base-Backbone interact. energy: -0.336 local terms energy: -198.992596 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -59.290 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -615.987551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.987551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.750391 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -185.731 Base-Backbone interact. energy: -0.030 local terms energy: -209.282677 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -594.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.717120 (E_RNA) where: Base-Base interactions energy: -392.139 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.323 local terms energy: -205.255313 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: 2.958 (S_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: 97 Temperature: 1.150000 Total energy: -523.315675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.315675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.026637 (E_RNA) where: Base-Base interactions energy: -347.943 where: short stacking energy: -145.875 Base-Backbone interact. energy: -1.362 local terms energy: -174.721233 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -535.907510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.907510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.816245 (E_RNA) where: Base-Base interactions energy: -373.155 where: short stacking energy: -158.729 Base-Backbone interact. energy: -1.799 local terms energy: -161.861790 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -521.448135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.448135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.113374 (E_RNA) where: Base-Base interactions energy: -357.458 where: short stacking energy: -151.933 Base-Backbone interact. energy: -0.074 local terms energy: -164.580890 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.665 (S_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: 97 Temperature: 1.300000 Total energy: -469.953774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.953774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.827751 (E_RNA) where: Base-Base interactions energy: -317.646 where: short stacking energy: -140.474 Base-Backbone interact. energy: -0.491 local terms energy: -155.690045 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -508.694698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.694698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.913485 (E_RNA) where: Base-Base interactions energy: -347.116 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.186 local terms energy: -162.611439 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -651.566911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.566911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.012754 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -192.026 Base-Backbone interact. energy: -0.375 local terms energy: -211.839190 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -642.159103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.159103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.040318 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -199.072 Base-Backbone interact. energy: -0.203 local terms energy: -201.421619 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -61.023 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -620.040415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.040415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.531150 (E_RNA) where: Base-Base interactions energy: -414.097 where: short stacking energy: -187.913 Base-Backbone interact. energy: -0.502 local terms energy: -207.931593 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 2.491 (S_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: 98 Temperature: 1.050000 Total energy: -606.914568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.914568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.047121 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -194.775 Base-Backbone interact. energy: -0.092 local terms energy: -170.214849 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -587.421402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.176839 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.081 local terms energy: -186.845489 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 2.755 (S_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: 98 Temperature: 1.150000 Total energy: -505.535209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.535209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089377 (E_RNA) where: Base-Base interactions energy: -344.831 where: short stacking energy: -139.462 Base-Backbone interact. energy: -0.384 local terms energy: -160.874208 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -564.079907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.079907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.338453 (E_RNA) where: Base-Base interactions energy: -372.225 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.178 local terms energy: -193.935472 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -550.960797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.960797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.214914 (E_RNA) where: Base-Base interactions energy: -367.939 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.685 local terms energy: -183.590284 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 1.254 (S_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: 98 Temperature: 1.300000 Total energy: -468.565449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.565449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.065154 (E_RNA) where: Base-Base interactions energy: -327.337 where: short stacking energy: -141.625 Base-Backbone interact. energy: -1.209 local terms energy: -148.519907 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -456.396301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.396301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.808398 (E_RNA) where: Base-Base interactions energy: -312.246 where: short stacking energy: -126.813 Base-Backbone interact. energy: 3.780 local terms energy: -151.342740 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -651.243489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.243489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.704211 (E_RNA) where: Base-Base interactions energy: -440.147 where: short stacking energy: -197.962 Base-Backbone interact. energy: -0.151 local terms energy: -213.405659 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -654.150777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.150777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.635590 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -199.719 Base-Backbone interact. energy: -0.613 local terms energy: -215.363072 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -59.146 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -637.361280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.361280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.779138 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -189.419 Base-Backbone interact. energy: 0.137 local terms energy: -213.441294 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. 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: -600.017976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.017976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890871 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -192.164 Base-Backbone interact. energy: -0.279 local terms energy: -194.158205 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -54.806 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -592.511554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.511554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024006 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -171.985 Base-Backbone interact. energy: -0.172 local terms energy: -188.016121 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -581.856554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.856554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.606612 (E_RNA) where: Base-Base interactions energy: -411.029 where: short stacking energy: -174.238 Base-Backbone interact. energy: 0.029 local terms energy: -173.606705 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 2.750 (S_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: 99 Temperature: 1.200000 Total energy: -485.909643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.909643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.157902 (E_RNA) where: Base-Base interactions energy: -324.017 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.336 local terms energy: -161.805612 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. 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: -531.533942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.533942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.752200 (E_RNA) where: Base-Base interactions energy: -371.877 where: short stacking energy: -155.796 Base-Backbone interact. energy: 1.356 local terms energy: -163.230943 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 2.218 (S_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: 99 Temperature: 1.300000 Total energy: -472.748324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.748324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.904496 (E_RNA) where: Base-Base interactions energy: -317.130 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.179 local terms energy: -158.595785 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -488.862931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.862931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.105733 (E_RNA) where: Base-Base interactions energy: -310.477 where: short stacking energy: -144.550 Base-Backbone interact. energy: -0.843 local terms energy: -180.785361 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -660.141834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.141834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.316261 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -203.921 Base-Backbone interact. energy: -0.927 local terms energy: -216.531383 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -66.502 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -646.697056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.697056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.296537 (E_RNA) where: Base-Base interactions energy: -438.801 where: short stacking energy: -185.025 Base-Backbone interact. energy: -0.725 local terms energy: -209.770791 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -66.408 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -632.112139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.112139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.251852 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -189.126 Base-Backbone interact. energy: 0.815 local terms energy: -193.336861 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -597.816390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.450879 (E_RNA) where: Base-Base interactions energy: -403.357 where: short stacking energy: -179.916 Base-Backbone interact. energy: -0.603 local terms energy: -196.490446 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -55.731 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -580.367363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382972 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.336 local terms energy: -185.385566 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 2.016 (S_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: 100 Temperature: 1.150000 Total energy: -553.989128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.989128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.935476 (E_RNA) where: Base-Base interactions energy: -366.935 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.244 local terms energy: -187.756078 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -529.189571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.189571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.651046 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.129 local terms energy: -155.525728 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -487.822643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.822643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.074308 (E_RNA) where: Base-Base interactions energy: -337.622 where: short stacking energy: -139.577 Base-Backbone interact. energy: 0.952 local terms energy: -152.404264 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 1.252 (S_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: 100 Temperature: 1.300000 Total energy: -474.879262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.879262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.730914 (E_RNA) where: Base-Base interactions energy: -315.925 where: short stacking energy: -133.840 Base-Backbone interact. energy: -1.012 local terms energy: -159.794867 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -464.798538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.798538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.478097 (E_RNA) where: Base-Base interactions energy: -311.648 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.247 local terms energy: -157.583097 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -658.298064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.298064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.703922 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -209.054 Base-Backbone interact. energy: 0.472 local terms energy: -216.213821 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -65.833 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -629.823300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.823300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.774845 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -188.762 Base-Backbone interact. energy: -0.591 local terms energy: -205.397799 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -635.088112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.088112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.138493 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -196.258 Base-Backbone interact. energy: -0.829 local terms energy: -204.742489 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -597.222525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.222525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990742 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.129 local terms energy: -186.625060 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. 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: -586.884669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.884669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.455695 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -178.216 Base-Backbone interact. energy: -0.015 local terms energy: -193.127737 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: 1.571 (S_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: 101 Temperature: 1.150000 Total energy: -589.212237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.162956 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.394 local terms energy: -179.952506 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -576.835786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.835786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.483623 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -167.119 Base-Backbone interact. energy: -1.366 local terms energy: -197.368329 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.648 (S_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: 101 Temperature: 1.250000 Total energy: -485.837472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.837472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.332654 (E_RNA) where: Base-Base interactions energy: -322.279 where: short stacking energy: -146.998 Base-Backbone interact. energy: -1.201 local terms energy: -164.852448 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 2.495 (S_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: 101 Temperature: 1.300000 Total energy: -477.808231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.808231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.108125 (E_RNA) where: Base-Base interactions energy: -321.830 where: short stacking energy: -124.087 Base-Backbone interact. energy: -0.089 local terms energy: -161.189276 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -482.004192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.004192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.853760 (E_RNA) where: Base-Base interactions energy: -316.489 where: short stacking energy: -125.792 Base-Backbone interact. energy: -0.077 local terms energy: -167.287862 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -661.257914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.257914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.191987 (E_RNA) where: Base-Base interactions energy: -440.932 where: short stacking energy: -205.255 Base-Backbone interact. energy: -0.672 local terms energy: -221.588687 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -63.957 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -661.203284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.203284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.886856 (E_RNA) where: Base-Base interactions energy: -443.800 where: short stacking energy: -204.902 Base-Backbone interact. energy: -0.181 local terms energy: -219.906287 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -640.617945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.617945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.568245 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -203.349 Base-Backbone interact. energy: -0.124 local terms energy: -208.185220 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. 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: -590.200604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.200604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520767 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.455 local terms energy: -192.499469 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -54.568 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. 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: -597.091715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.091715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.099236 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -178.117 Base-Backbone interact. energy: -0.244 local terms energy: -195.127585 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 2.008 (S_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: 102 Temperature: 1.150000 Total energy: -567.766078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.345109 (E_RNA) where: Base-Base interactions energy: -380.513 where: short stacking energy: -168.316 Base-Backbone interact. energy: 1.103 local terms energy: -189.935335 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -574.306052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.306052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.844395 (E_RNA) where: Base-Base interactions energy: -396.094 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.103 local terms energy: -180.646815 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -487.538315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.538315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.236469 (E_RNA) where: Base-Base interactions energy: -339.210 where: short stacking energy: -146.164 Base-Backbone interact. energy: 5.002 local terms energy: -156.027756 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 2.698 (S_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: 102 Temperature: 1.300000 Total energy: -480.489203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.489203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.184927 (E_RNA) where: Base-Base interactions energy: -332.476 where: short stacking energy: -133.840 Base-Backbone interact. energy: 2.437 local terms energy: -151.146358 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -399.105768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.105768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.989192 (E_RNA) where: Base-Base interactions energy: -259.016 where: short stacking energy: -102.396 Base-Backbone interact. energy: -0.774 local terms energy: -142.199303 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -664.341232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.341232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.157461 (E_RNA) where: Base-Base interactions energy: -452.405 where: short stacking energy: -191.595 Base-Backbone interact. energy: 0.637 local terms energy: -214.389271 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -64.897 Dist. restrs. and SS energy: 1.816 (S_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: 103 Temperature: 0.950000 Total energy: -647.178517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.178517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.615002 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -195.326 Base-Backbone interact. energy: -0.100 local terms energy: -213.919909 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -67.080 Dist. restrs. and SS energy: 1.436 (S_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: 103 Temperature: 1.000000 Total energy: -636.011297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.011297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.531619 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -189.359 Base-Backbone interact. energy: -0.164 local terms energy: -196.004730 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -609.177427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.177427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.584266 (E_RNA) where: Base-Base interactions energy: -407.828 where: short stacking energy: -179.175 Base-Backbone interact. energy: -0.034 local terms energy: -203.722473 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -62.941 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -572.644499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.205890 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.245 local terms energy: -193.131588 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -54.161 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -590.003591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.698647 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -176.217 Base-Backbone interact. energy: -0.304 local terms energy: -203.748981 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -549.859768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.859768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.360466 (E_RNA) where: Base-Base interactions energy: -377.274 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.629 local terms energy: -173.456942 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -510.858330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.858330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.558673 (E_RNA) where: Base-Base interactions energy: -357.050 where: short stacking energy: -150.470 Base-Backbone interact. energy: 0.019 local terms energy: -156.528041 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -497.158819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.158819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.369961 (E_RNA) where: Base-Base interactions energy: -328.669 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.488 local terms energy: -170.213483 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -470.366362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.366362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.909429 (E_RNA) where: Base-Base interactions energy: -317.123 where: short stacking energy: -135.033 Base-Backbone interact. energy: -0.756 local terms energy: -159.030097 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -663.874742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.874742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.243052 (E_RNA) where: Base-Base interactions energy: -452.145 where: short stacking energy: -219.616 Base-Backbone interact. energy: -0.653 local terms energy: -213.445948 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: 2.368 (S_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: 104 Temperature: 0.950000 Total energy: -656.439876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.439876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.354469 (E_RNA) where: Base-Base interactions energy: -441.806 where: short stacking energy: -199.058 Base-Backbone interact. energy: -0.301 local terms energy: -216.247865 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -69.431 Dist. restrs. and SS energy: 1.915 (S_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: 104 Temperature: 1.000000 Total energy: -622.804808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.804808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.592034 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -193.780 Base-Backbone interact. energy: 0.951 local terms energy: -198.374932 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -619.377750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.377750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.789296 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -192.789 Base-Backbone interact. energy: 0.006 local terms energy: -201.016263 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 2.412 (S_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: 104 Temperature: 1.100000 Total energy: -595.040014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.040014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.747534 (E_RNA) where: Base-Base interactions energy: -400.160 where: short stacking energy: -165.909 Base-Backbone interact. energy: 2.827 local terms energy: -200.414718 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: 2.708 (S_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: 104 Temperature: 1.150000 Total energy: -555.044133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.044133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.445473 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.661 local terms energy: -173.654148 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -542.039027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.039027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.445384 (E_RNA) where: Base-Base interactions energy: -377.196 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.759 local terms energy: -166.490375 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -517.548088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.548088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.627666 (E_RNA) where: Base-Base interactions energy: -344.881 where: short stacking energy: -141.628 Base-Backbone interact. energy: 1.480 local terms energy: -175.226858 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -500.847311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.847311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.004893 (E_RNA) where: Base-Base interactions energy: -347.295 where: short stacking energy: -136.529 Base-Backbone interact. energy: 1.444 local terms energy: -158.153588 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -487.901020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.901020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.126787 (E_RNA) where: Base-Base interactions energy: -341.169 where: short stacking energy: -152.530 Base-Backbone interact. energy: -1.613 local terms energy: -146.345202 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -667.906742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.906742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.793393 (E_RNA) where: Base-Base interactions energy: -450.695 where: short stacking energy: -204.865 Base-Backbone interact. energy: 1.186 local terms energy: -220.284164 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -647.260105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.260105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.366537 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -199.947 Base-Backbone interact. energy: -0.388 local terms energy: -206.085845 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -635.296696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.296696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.403820 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -207.188 Base-Backbone interact. energy: -0.252 local terms energy: -204.029117 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -616.515216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.515216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.496102 (E_RNA) where: Base-Base interactions energy: -414.481 where: short stacking energy: -187.136 Base-Backbone interact. energy: 2.959 local terms energy: -207.974234 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -67.160 Dist. restrs. and SS energy: 2.981 (S_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: 105 Temperature: 1.100000 Total energy: -591.340985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.340985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.127972 (E_RNA) where: Base-Base interactions energy: -381.224 where: short stacking energy: -173.586 Base-Backbone interact. energy: 0.608 local terms energy: -213.512429 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: 2.787 (S_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: 105 Temperature: 1.150000 Total energy: -567.305743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.305743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264794 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.969 local terms energy: -184.683616 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -546.191790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.462428 (E_RNA) where: Base-Base interactions energy: -369.872 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.411 local terms energy: -178.179607 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -502.346085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.346085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.833240 (E_RNA) where: Base-Base interactions energy: -337.118 where: short stacking energy: -145.966 Base-Backbone interact. energy: 0.229 local terms energy: -172.943808 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 7.487 (S_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: 105 Temperature: 1.300000 Total energy: -516.964349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.964349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.021228 (E_RNA) where: Base-Base interactions energy: -358.212 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.351 local terms energy: -161.458185 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -470.590326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.590326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.990614 (E_RNA) where: Base-Base interactions energy: -322.466 where: short stacking energy: -124.291 Base-Backbone interact. energy: -1.654 local terms energy: -147.871484 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -664.663392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.663392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.489445 (E_RNA) where: Base-Base interactions energy: -449.586 where: short stacking energy: -198.040 Base-Backbone interact. energy: 1.577 local terms energy: -219.481287 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -647.901699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.901699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.184875 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -193.989 Base-Backbone interact. energy: -0.736 local terms energy: -216.444819 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -67.040 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -630.373718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.373718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.962707 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -191.249 Base-Backbone interact. energy: -0.204 local terms energy: -201.072849 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -620.740865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.740865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.611894 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -189.723 Base-Backbone interact. energy: -0.003 local terms energy: -206.655456 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -60.206 Dist. restrs. and SS energy: 0.871 (S_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: 106 Temperature: 1.100000 Total energy: -587.328677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.328677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.891294 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -183.065 Base-Backbone interact. energy: -0.140 local terms energy: -188.556920 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 2.563 (S_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: 106 Temperature: 1.150000 Total energy: -573.155164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.155164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.221834 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -186.038 Base-Backbone interact. energy: -0.865 local terms energy: -181.470518 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -531.988333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.988333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.170769 (E_RNA) where: Base-Base interactions energy: -363.717 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.172 local terms energy: -171.281497 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -520.813751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.148490 (E_RNA) where: Base-Base interactions energy: -344.100 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.449 local terms energy: -178.599441 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 2.335 (S_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: 106 Temperature: 1.300000 Total energy: -496.505730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.505730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.031086 (E_RNA) where: Base-Base interactions energy: -341.206 where: short stacking energy: -146.987 Base-Backbone interact. energy: 2.130 local terms energy: -160.954974 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 3.525 (S_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: 106 Temperature: 1.350000 Total energy: -492.792852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.792852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.920771 (E_RNA) where: Base-Base interactions energy: -348.587 where: short stacking energy: -138.522 Base-Backbone interact. energy: 2.483 local terms energy: -149.816412 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -664.905003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.905003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.307265 (E_RNA) where: Base-Base interactions energy: -446.930 where: short stacking energy: -192.428 Base-Backbone interact. energy: -0.897 local terms energy: -219.479964 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -634.273215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.273215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.911487 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -195.641 Base-Backbone interact. energy: -0.614 local terms energy: -210.626208 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -635.423926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.423926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.106249 (E_RNA) where: Base-Base interactions energy: -438.916 where: short stacking energy: -197.593 Base-Backbone interact. energy: 0.213 local terms energy: -198.403235 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -63.846 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -602.409437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.409437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.826583 (E_RNA) where: Base-Base interactions energy: -402.215 where: short stacking energy: -185.795 Base-Backbone interact. energy: -0.514 local terms energy: -202.098097 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -60.777 Dist. restrs. and SS energy: 2.417 (S_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: 107 Temperature: 1.100000 Total energy: -595.262158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.262158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.197401 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -181.548 Base-Backbone interact. energy: -0.190 local terms energy: -189.428316 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 1.935 (S_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: 107 Temperature: 1.150000 Total energy: -575.564969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.113027 (E_RNA) where: Base-Base interactions energy: -394.144 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.130 local terms energy: -182.839064 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 1.548 (S_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: 107 Temperature: 1.200000 Total energy: -585.702808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.702808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480557 (E_RNA) where: Base-Base interactions energy: -397.337 where: short stacking energy: -190.313 Base-Backbone interact. energy: -0.242 local terms energy: -188.901024 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -62.351 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. 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: -543.244505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.244505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.504679 (E_RNA) where: Base-Base interactions energy: -373.875 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.251 local terms energy: -171.378808 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 2.260 (S_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: 107 Temperature: 1.300000 Total energy: -504.085871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.085871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.627022 (E_RNA) where: Base-Base interactions energy: -347.129 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.707 local terms energy: -158.791235 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 2.541 (S_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: 107 Temperature: 1.350000 Total energy: -491.472509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.472509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.494018 (E_RNA) where: Base-Base interactions energy: -326.559 where: short stacking energy: -145.094 Base-Backbone interact. energy: -0.013 local terms energy: -166.921635 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -661.872144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.872144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.209519 (E_RNA) where: Base-Base interactions energy: -449.519 where: short stacking energy: -201.278 Base-Backbone interact. energy: 0.062 local terms energy: -213.752959 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -646.289375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.289375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.459865 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -197.007 Base-Backbone interact. energy: -0.075 local terms energy: -204.480008 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -634.348672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.348672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.138531 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -192.489 Base-Backbone interact. energy: -0.050 local terms energy: -205.108208 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -619.967433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.967433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.452512 (E_RNA) where: Base-Base interactions energy: -415.567 where: short stacking energy: -185.498 Base-Backbone interact. energy: -0.226 local terms energy: -206.659008 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: 2.485 (S_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: 108 Temperature: 1.100000 Total energy: -587.637243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.637243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.900385 (E_RNA) where: Base-Base interactions energy: -408.182 where: short stacking energy: -190.165 Base-Backbone interact. energy: -0.044 local terms energy: -180.674101 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -57.348 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -591.951832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.951832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385164 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.753 local terms energy: -192.123961 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -565.623588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.623588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998524 (E_RNA) where: Base-Base interactions energy: -375.228 where: short stacking energy: -160.155 Base-Backbone interact. energy: 1.818 local terms energy: -193.588422 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 1.375 (S_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: 108 Temperature: 1.250000 Total energy: -539.058404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.058404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.609488 (E_RNA) where: Base-Base interactions energy: -360.376 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.166 local terms energy: -180.067092 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 1.551 (S_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: -479.512426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.512426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.534163 (E_RNA) where: Base-Base interactions energy: -322.458 where: short stacking energy: -127.046 Base-Backbone interact. energy: -0.577 local terms energy: -158.499981 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 2.022 (S_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: 108 Temperature: 1.350000 Total energy: -496.012981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.012981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.140691 (E_RNA) where: Base-Base interactions energy: -337.163 where: short stacking energy: -131.468 Base-Backbone interact. energy: 5.168 local terms energy: -165.145548 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -667.457840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.457840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.508780 (E_RNA) where: Base-Base interactions energy: -439.235 where: short stacking energy: -207.323 Base-Backbone interact. energy: -1.959 local terms energy: -228.314421 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -627.171608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.171608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.529126 (E_RNA) where: Base-Base interactions energy: -421.807 where: short stacking energy: -193.572 Base-Backbone interact. energy: 0.864 local terms energy: -209.586829 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -635.114230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.114230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.988292 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -202.516 Base-Backbone interact. energy: -0.309 local terms energy: -201.534991 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -622.121494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.121494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.355171 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -188.275 Base-Backbone interact. energy: -0.849 local terms energy: -200.891201 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: 2.234 (S_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: 109 Temperature: 1.100000 Total energy: -576.416251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.416251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994394 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.531 local terms energy: -185.301258 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -590.483761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546458 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.526 local terms energy: -192.677261 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -564.833515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.833515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.308923 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -158.218 Base-Backbone interact. energy: 0.593 local terms energy: -183.906366 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 1.475 (S_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: 109 Temperature: 1.250000 Total energy: -552.544880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.544880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.744862 (E_RNA) where: Base-Base interactions energy: -381.801 where: short stacking energy: -167.045 Base-Backbone interact. energy: 0.485 local terms energy: -174.428585 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 3.200 (S_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: 109 Temperature: 1.300000 Total energy: -481.162789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.162789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.205797 (E_RNA) where: Base-Base interactions energy: -337.565 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.505 local terms energy: -148.135554 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 5.043 (S_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: 109 Temperature: 1.350000 Total energy: -486.081270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.081270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.178503 (E_RNA) where: Base-Base interactions energy: -317.400 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.670 local terms energy: -168.109154 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -669.778986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.778986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.719825 (E_RNA) where: Base-Base interactions energy: -453.235 where: short stacking energy: -204.427 Base-Backbone interact. energy: -0.374 local terms energy: -218.110992 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -638.226056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.226056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.248430 (E_RNA) where: Base-Base interactions energy: -449.276 where: short stacking energy: -187.365 Base-Backbone interact. energy: 0.489 local terms energy: -191.462122 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -57.001 Dist. restrs. and SS energy: 2.022 (S_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: 110 Temperature: 1.000000 Total energy: -624.292317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.292317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.397581 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -180.193 Base-Backbone interact. energy: -0.636 local terms energy: -204.494278 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -61.912 Dist. restrs. and SS energy: 2.105 (S_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: 110 Temperature: 1.050000 Total energy: -613.566307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.566307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.088376 (E_RNA) where: Base-Base interactions energy: -408.821 where: short stacking energy: -184.540 Base-Backbone interact. energy: -0.328 local terms energy: -206.939329 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: 2.522 (S_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: 110 Temperature: 1.100000 Total energy: -617.527651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.527651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.134365 (E_RNA) where: Base-Base interactions energy: -412.964 where: short stacking energy: -200.747 Base-Backbone interact. energy: 0.180 local terms energy: -207.350658 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -64.175 Dist. restrs. and SS energy: 2.607 (S_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: 110 Temperature: 1.150000 Total energy: -574.601218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.601218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803626 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -175.896 Base-Backbone interact. energy: -0.107 local terms energy: -181.679162 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -555.600232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.600232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472724 (E_RNA) where: Base-Base interactions energy: -374.305 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.196 local terms energy: -182.971323 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -558.907296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.907296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.315290 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -161.447 Base-Backbone interact. energy: -1.561 local terms energy: -172.186813 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 2.408 (S_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: 110 Temperature: 1.300000 Total energy: -509.734080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.734080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.567121 (E_RNA) where: Base-Base interactions energy: -355.920 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.350 local terms energy: -157.297265 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 3.833 (S_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: 110 Temperature: 1.350000 Total energy: -422.808283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.808283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.235397 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -135.008 Base-Backbone interact. energy: -1.468 local terms energy: -135.533898 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -678.424362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.424362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.194144 (E_RNA) where: Base-Base interactions energy: -463.297 where: short stacking energy: -214.071 Base-Backbone interact. energy: -0.300 local terms energy: -217.596908 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -66.054 Dist. restrs. and SS energy: 2.770 (S_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: 111 Temperature: 0.950000 Total energy: -631.924824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.924824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.669611 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -189.366 Base-Backbone interact. energy: -0.427 local terms energy: -208.840195 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 1.745 (S_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: 111 Temperature: 1.000000 Total energy: -639.442903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.442903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.312821 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -183.601 Base-Backbone interact. energy: -0.733 local terms energy: -213.635704 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -58.162 Dist. restrs. and SS energy: 1.870 (S_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: 111 Temperature: 1.050000 Total energy: -590.063516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.063516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193595 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -180.257 Base-Backbone interact. energy: -0.289 local terms energy: -202.373642 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 1.130 (S_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: 111 Temperature: 1.100000 Total energy: -584.106632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.106632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.702752 (E_RNA) where: Base-Base interactions energy: -408.913 where: short stacking energy: -185.786 Base-Backbone interact. energy: 2.580 local terms energy: -180.369820 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -58.861 Dist. restrs. and SS energy: 2.596 (S_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: 111 Temperature: 1.150000 Total energy: -556.437863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.437863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.136703 (E_RNA) where: Base-Base interactions energy: -371.363 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.688 local terms energy: -185.085645 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -560.905870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.905870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232809 (E_RNA) where: Base-Base interactions energy: -379.972 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.301 local terms energy: -182.959909 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. 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: -532.713816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.713816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.101408 (E_RNA) where: Base-Base interactions energy: -362.027 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.307 local terms energy: -171.767511 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 1.388 (S_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: -525.643782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.643782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.116738 (E_RNA) where: Base-Base interactions energy: -367.759 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.278 local terms energy: -160.079727 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 2.473 (S_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: 111 Temperature: 1.350000 Total energy: -434.178599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.178599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.738846 (E_RNA) where: Base-Base interactions energy: -299.681 where: short stacking energy: -112.133 Base-Backbone interact. energy: -1.457 local terms energy: -133.600966 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -671.906592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.906592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.909163 (E_RNA) where: Base-Base interactions energy: -464.148 where: short stacking energy: -214.039 Base-Backbone interact. energy: -0.956 local terms energy: -208.805326 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 2.003 (S_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: 112 Temperature: 0.950000 Total energy: -629.543257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.543257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.518669 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -184.216 Base-Backbone interact. energy: -0.171 local terms energy: -211.280009 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: 1.975 (S_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: 112 Temperature: 1.000000 Total energy: -619.442487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.442487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.281852 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -181.366 Base-Backbone interact. energy: -0.715 local terms energy: -203.872589 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -60.408 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -613.613701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.613701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.946997 (E_RNA) where: Base-Base interactions energy: -408.628 where: short stacking energy: -168.495 Base-Backbone interact. energy: 0.244 local terms energy: -206.563244 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: 1.333 (S_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: 112 Temperature: 1.100000 Total energy: -598.283118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.513476 (E_RNA) where: Base-Base interactions energy: -418.485 where: short stacking energy: -184.961 Base-Backbone interact. energy: -0.010 local terms energy: -183.018593 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -59.543 Dist. restrs. and SS energy: 3.230 (S_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: 112 Temperature: 1.150000 Total energy: -542.793585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.793585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.431908 (E_RNA) where: Base-Base interactions energy: -369.947 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.065 local terms energy: -178.419953 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -561.702657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.702657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.447833 (E_RNA) where: Base-Base interactions energy: -374.633 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.859 local terms energy: -188.956447 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -530.107316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.107316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.287589 (E_RNA) where: Base-Base interactions energy: -355.726 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.387 local terms energy: -178.174149 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 4.180 (S_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: -538.511829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.511829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.640105 (E_RNA) where: Base-Base interactions energy: -370.132 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.253 local terms energy: -171.255417 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 3.128 (S_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: 112 Temperature: 1.350000 Total energy: -465.696759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.696759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.047235 (E_RNA) where: Base-Base interactions energy: -318.021 where: short stacking energy: -127.917 Base-Backbone interact. energy: 0.591 local terms energy: -149.617215 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -656.757635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.757635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.384043 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -197.231 Base-Backbone interact. energy: -0.400 local terms energy: -229.189608 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -63.053 Dist. restrs. and SS energy: 1.626 (S_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: 113 Temperature: 0.950000 Total energy: -645.284828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.284828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.389283 (E_RNA) where: Base-Base interactions energy: -435.208 where: short stacking energy: -184.234 Base-Backbone interact. energy: -0.252 local terms energy: -211.928945 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -58.774 Dist. restrs. and SS energy: 2.104 (S_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: 113 Temperature: 1.000000 Total energy: -633.200066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.200066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.931862 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -192.933 Base-Backbone interact. energy: -0.118 local terms energy: -198.655239 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -61.235 Dist. restrs. and SS energy: 2.732 (S_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: 113 Temperature: 1.050000 Total energy: -610.238062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.238062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.918052 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -196.555 Base-Backbone interact. energy: -0.200 local terms energy: -198.819078 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -61.467 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -587.872645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.013678 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -179.382 Base-Backbone interact. energy: 0.153 local terms energy: -183.683253 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -573.597557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.597557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825558 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.379 local terms energy: -186.622810 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -548.768622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.768622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.635108 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.203 local terms energy: -166.297404 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 1.866 (S_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: -517.624549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.624549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.451855 (E_RNA) where: Base-Base interactions energy: -348.829 where: short stacking energy: -144.859 Base-Backbone interact. energy: -0.067 local terms energy: -170.555204 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 1.827 (S_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: 113 Temperature: 1.300000 Total energy: -505.652739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.652739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.512495 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.373 local terms energy: -155.689031 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 1.860 (S_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: 113 Temperature: 1.350000 Total energy: -491.897858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.897858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.794429 (E_RNA) where: Base-Base interactions energy: -332.514 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.293 local terms energy: -160.987319 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -660.617104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.617104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.265962 (E_RNA) where: Base-Base interactions energy: -462.775 where: short stacking energy: -208.256 Base-Backbone interact. energy: -0.831 local terms energy: -199.660024 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -64.443 Dist. restrs. and SS energy: 2.649 (S_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: 114 Temperature: 0.950000 Total energy: -632.779175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.779175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.250617 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -188.023 Base-Backbone interact. energy: -0.236 local terms energy: -214.119816 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -60.450 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. 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: -624.251556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.251556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.213454 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -179.348 Base-Backbone interact. energy: -0.202 local terms energy: -195.531451 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -59.980 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -602.766007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.766007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.761244 (E_RNA) where: Base-Base interactions energy: -414.100 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.201 local terms energy: -190.460692 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -60.188 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -594.500924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.500924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.729989 (E_RNA) where: Base-Base interactions energy: -398.142 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.624 local terms energy: -196.963944 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -570.457268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.457268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.210084 (E_RNA) where: Base-Base interactions energy: -382.649 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.011 local terms energy: -189.549772 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -56.149 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -555.514269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.514269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.063040 (E_RNA) where: Base-Base interactions energy: -378.586 where: short stacking energy: -168.808 Base-Backbone interact. energy: 0.096 local terms energy: -177.573420 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.549 (S_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: -529.943630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.943630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.624642 (E_RNA) where: Base-Base interactions energy: -364.770 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.867 local terms energy: -166.986913 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 2.681 (S_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: 114 Temperature: 1.300000 Total energy: -510.125894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.125894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.102486 (E_RNA) where: Base-Base interactions energy: -358.572 where: short stacking energy: -155.233 Base-Backbone interact. energy: 0.348 local terms energy: -152.878760 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -496.357374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.357374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.768741 (E_RNA) where: Base-Base interactions energy: -329.375 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.407 local terms energy: -173.986536 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -652.562088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.562088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.924115 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -199.005 Base-Backbone interact. energy: -0.604 local terms energy: -212.419344 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -62.807 Dist. restrs. and SS energy: 3.362 (S_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: 115 Temperature: 0.950000 Total energy: -620.201563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.201563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.020208 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -182.743 Base-Backbone interact. energy: -0.901 local terms energy: -207.480159 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -614.362953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.362953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.756629 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -183.443 Base-Backbone interact. energy: -0.152 local terms energy: -200.799616 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 2.394 (S_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: 115 Temperature: 1.050000 Total energy: -602.914022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.914022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.909804 (E_RNA) where: Base-Base interactions energy: -404.887 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.791 local terms energy: -199.231118 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -600.175694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.706360 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -180.786 Base-Backbone interact. energy: 5.668 local terms energy: -199.134142 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: 1.531 (S_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: 115 Temperature: 1.150000 Total energy: -578.492824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725584 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -177.462 Base-Backbone interact. energy: -0.164 local terms energy: -188.203151 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -55.790 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -518.398800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.398800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.863549 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -160.251 Base-Backbone interact. energy: -1.628 local terms energy: -162.254766 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 1.465 (S_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: -529.341815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.341815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.783019 (E_RNA) where: Base-Base interactions energy: -370.310 where: short stacking energy: -161.192 Base-Backbone interact. energy: 0.221 local terms energy: -161.693361 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -502.730156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.730156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.130184 (E_RNA) where: Base-Base interactions energy: -329.827 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.229 local terms energy: -173.074715 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -501.243948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.243948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.389971 (E_RNA) where: Base-Base interactions energy: -344.775 where: short stacking energy: -144.363 Base-Backbone interact. energy: 0.138 local terms energy: -158.752018 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -665.207579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.207579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.317161 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -190.872 Base-Backbone interact. energy: -0.534 local terms energy: -224.038601 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -66.730 Dist. restrs. and SS energy: 2.110 (S_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: 116 Temperature: 0.950000 Total energy: -656.469550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.469550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.285288 (E_RNA) where: Base-Base interactions energy: -442.435 where: short stacking energy: -200.930 Base-Backbone interact. energy: -0.226 local terms energy: -215.624707 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -605.445437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.445437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.904802 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -183.258 Base-Backbone interact. energy: -0.226 local terms energy: -196.674580 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 1.459 (S_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: 116 Temperature: 1.050000 Total energy: -607.081763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.829463 (E_RNA) where: Base-Base interactions energy: -416.143 where: short stacking energy: -189.951 Base-Backbone interact. energy: -0.649 local terms energy: -192.038001 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -576.654215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.654215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692238 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -177.842 Base-Backbone interact. energy: -0.091 local terms energy: -186.221476 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -57.823 Dist. restrs. and SS energy: 2.038 (S_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: 116 Temperature: 1.150000 Total energy: -581.646983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.097327 (E_RNA) where: Base-Base interactions energy: -394.254 where: short stacking energy: -175.765 Base-Backbone interact. energy: -1.018 local terms energy: -187.825770 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: 1.450 (S_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: 116 Temperature: 1.200000 Total energy: -538.516857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.516857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.240960 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.075 local terms energy: -175.909839 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 2.724 (S_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: 116 Temperature: 1.250000 Total energy: -511.858805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.858805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.124159 (E_RNA) where: Base-Base interactions energy: -344.381 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.353 local terms energy: -170.390016 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 3.265 (S_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: 116 Temperature: 1.300000 Total energy: -510.484935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.484935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.350940 (E_RNA) where: Base-Base interactions energy: -335.920 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.382 local terms energy: -177.048729 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 2.866 (S_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: 116 Temperature: 1.350000 Total energy: -471.292033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.292033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.126644 (E_RNA) where: Base-Base interactions energy: -312.192 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.777 local terms energy: -162.157369 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -679.981578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.981578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.523942 (E_RNA) where: Base-Base interactions energy: -467.524 where: short stacking energy: -212.746 Base-Backbone interact. energy: -0.947 local terms energy: -214.052618 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: 2.542 (S_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: 117 Temperature: 0.950000 Total energy: -648.104811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.104811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.023754 (E_RNA) where: Base-Base interactions energy: -446.761 where: short stacking energy: -202.314 Base-Backbone interact. energy: -0.060 local terms energy: -202.202038 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -62.418 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. 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: -632.877533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.877533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.361119 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.960 local terms energy: -205.811882 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -609.822783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.067963 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -182.141 Base-Backbone interact. energy: -1.371 local terms energy: -193.535738 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -589.224481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.368323 (E_RNA) where: Base-Base interactions energy: -390.916 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.253 local terms energy: -200.198692 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -53.337 Dist. restrs. and SS energy: 2.144 (S_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: 117 Temperature: 1.150000 Total energy: -544.611557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.611557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427857 (E_RNA) where: Base-Base interactions energy: -374.341 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.308 local terms energy: -172.778442 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 2.816 (S_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: 117 Temperature: 1.200000 Total energy: -565.971506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.971506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.596359 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -162.682 Base-Backbone interact. energy: 0.739 local terms energy: -183.481518 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: 1.625 (S_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: 117 Temperature: 1.250000 Total energy: -541.298634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.298634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.524603 (E_RNA) where: Base-Base interactions energy: -365.054 where: short stacking energy: -147.743 Base-Backbone interact. energy: -1.308 local terms energy: -177.161861 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -529.480957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.480957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.039063 (E_RNA) where: Base-Base interactions energy: -340.970 where: short stacking energy: -138.907 Base-Backbone interact. energy: 1.019 local terms energy: -191.088130 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 1.558 (S_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: 117 Temperature: 1.350000 Total energy: -498.840116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.840116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.417270 (E_RNA) where: Base-Base interactions energy: -350.179 where: short stacking energy: -144.174 Base-Backbone interact. energy: 0.575 local terms energy: -153.813802 where: bonds (distance) C4'-P energy: -8.721 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -666.892847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.892847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.436496 (E_RNA) where: Base-Base interactions energy: -462.328 where: short stacking energy: -206.581 Base-Backbone interact. energy: -0.310 local terms energy: -206.798155 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -67.349 Dist. restrs. and SS energy: 2.544 (S_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: 118 Temperature: 0.950000 Total energy: -630.778623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.778623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.640782 (E_RNA) where: Base-Base interactions energy: -435.234 where: short stacking energy: -185.578 Base-Backbone interact. energy: 0.884 local terms energy: -198.290811 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 1.862 (S_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: 118 Temperature: 1.000000 Total energy: -623.148979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.148979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.625998 (E_RNA) where: Base-Base interactions energy: -423.884 where: short stacking energy: -196.422 Base-Backbone interact. energy: -0.367 local terms energy: -200.375518 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -60.529 Dist. restrs. and SS energy: 1.477 (S_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: -614.169833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.169833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.679415 (E_RNA) where: Base-Base interactions energy: -427.722 where: short stacking energy: -186.203 Base-Backbone interact. energy: -1.254 local terms energy: -186.703872 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -585.327817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.327817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253395 (E_RNA) where: Base-Base interactions energy: -400.047 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.417 local terms energy: -186.790014 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -535.950281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.950281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.140207 (E_RNA) where: Base-Base interactions energy: -363.084 where: short stacking energy: -158.194 Base-Backbone interact. energy: -1.005 local terms energy: -174.051633 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -556.580151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.580151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.448855 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -181.457 Base-Backbone interact. energy: -0.159 local terms energy: -166.062037 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -60.355 Dist. restrs. and SS energy: 1.869 (S_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: -535.119815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.119815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.862463 (E_RNA) where: Base-Base interactions energy: -355.862 where: short stacking energy: -157.452 Base-Backbone interact. energy: 0.275 local terms energy: -182.275409 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -54.739 Dist. restrs. and SS energy: 2.743 (S_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: -504.013256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.013256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.430922 (E_RNA) where: Base-Base interactions energy: -356.118 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.294 local terms energy: -149.019380 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -491.287382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.287382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.132499 (E_RNA) where: Base-Base interactions energy: -339.605 where: short stacking energy: -133.406 Base-Backbone interact. energy: -0.038 local terms energy: -154.489701 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -650.601646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.601646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.395367 (E_RNA) where: Base-Base interactions energy: -433.643 where: short stacking energy: -188.072 Base-Backbone interact. energy: -1.750 local terms energy: -217.002720 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: 1.794 (S_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: 119 Temperature: 0.950000 Total energy: -651.131828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.131828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.787547 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -196.132 Base-Backbone interact. energy: -0.481 local terms energy: -212.914078 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -61.822 Dist. restrs. and SS energy: 3.656 (S_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: 119 Temperature: 1.000000 Total energy: -615.307695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.307695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.197735 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -185.807 Base-Backbone interact. energy: -0.084 local terms energy: -207.006780 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 1.890 (S_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: -605.954386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.253827 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -184.242 Base-Backbone interact. energy: -1.387 local terms energy: -191.110006 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -581.794958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011660 (E_RNA) where: Base-Base interactions energy: -407.192 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.301 local terms energy: -176.518971 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -584.757847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.757847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.242401 (E_RNA) where: Base-Base interactions energy: -391.882 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.821 local terms energy: -193.538807 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 1.485 (S_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: 119 Temperature: 1.200000 Total energy: -555.766895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.766895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.857374 (E_RNA) where: Base-Base interactions energy: -381.112 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.616 local terms energy: -177.129235 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 3.090 (S_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: 119 Temperature: 1.250000 Total energy: -525.221678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.221678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.513384 (E_RNA) where: Base-Base interactions energy: -347.136 where: short stacking energy: -143.885 Base-Backbone interact. energy: -0.846 local terms energy: -179.531033 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 2.292 (S_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: 119 Temperature: 1.300000 Total energy: -497.741214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.741214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.668906 (E_RNA) where: Base-Base interactions energy: -340.901 where: short stacking energy: -140.356 Base-Backbone interact. energy: 4.213 local terms energy: -163.980499 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -490.678953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.678953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.793256 (E_RNA) where: Base-Base interactions energy: -334.498 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.792 local terms energy: -157.503458 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -660.015740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.015740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.576020 (E_RNA) where: Base-Base interactions energy: -452.147 where: short stacking energy: -200.680 Base-Backbone interact. energy: -0.747 local terms energy: -208.682295 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -61.009 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -635.317416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.317416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.828799 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -196.129 Base-Backbone interact. energy: 1.022 local terms energy: -215.078884 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -62.492 Dist. restrs. and SS energy: 1.511 (S_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: 120 Temperature: 1.000000 Total energy: -627.433832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.433832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.110154 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -190.267 Base-Backbone interact. energy: -0.965 local terms energy: -195.225231 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: 1.676 (S_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: -598.076189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653295 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -180.414 Base-Backbone interact. energy: -1.776 local terms energy: -189.181023 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -591.118470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.660663 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -164.189 Base-Backbone interact. energy: 1.122 local terms energy: -198.970047 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -538.272478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.272478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.415090 (E_RNA) where: Base-Base interactions energy: -353.454 where: short stacking energy: -158.441 Base-Backbone interact. energy: 0.372 local terms energy: -187.333412 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 2.143 (S_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: 120 Temperature: 1.200000 Total energy: -557.401953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.401953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.584831 (E_RNA) where: Base-Base interactions energy: -381.001 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.068 local terms energy: -181.515707 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 5.183 (S_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: 120 Temperature: 1.250000 Total energy: -546.534964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.534964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.383070 (E_RNA) where: Base-Base interactions energy: -375.933 where: short stacking energy: -167.018 Base-Backbone interact. energy: 5.161 local terms energy: -177.611112 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -501.228658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.228658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.017381 (E_RNA) where: Base-Base interactions energy: -329.381 where: short stacking energy: -147.441 Base-Backbone interact. energy: -1.548 local terms energy: -175.088164 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -455.785771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.785771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.290056 (E_RNA) where: Base-Base interactions energy: -312.837 where: short stacking energy: -139.609 Base-Backbone interact. energy: 0.667 local terms energy: -150.120330 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -662.717554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.717554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.904573 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -203.047 Base-Backbone interact. energy: -0.003 local terms energy: -225.801649 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -63.851 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -619.318088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.318088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.491896 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -186.450 Base-Backbone interact. energy: -0.179 local terms energy: -194.236450 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 2.174 (S_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: 121 Temperature: 1.000000 Total energy: -636.540774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.540774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.617179 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -190.925 Base-Backbone interact. energy: -0.060 local terms energy: -205.170272 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -595.400783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.500131 (E_RNA) where: Base-Base interactions energy: -407.253 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.726 local terms energy: -189.520941 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -58.083 Dist. restrs. and SS energy: 2.099 (S_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: 121 Temperature: 1.100000 Total energy: -585.611164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.611164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099280 (E_RNA) where: Base-Base interactions energy: -384.372 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.171 local terms energy: -203.556536 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -588.564122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.564122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458965 (E_RNA) where: Base-Base interactions energy: -397.537 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.346 local terms energy: -192.575799 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -61.454 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -538.035014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.035014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.653739 (E_RNA) where: Base-Base interactions energy: -363.604 where: short stacking energy: -156.317 Base-Backbone interact. energy: 4.933 local terms energy: -179.982900 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.619 (S_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: 121 Temperature: 1.250000 Total energy: -524.303637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.281536 (E_RNA) where: Base-Base interactions energy: -357.798 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.162 local terms energy: -170.321791 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 3.978 (S_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: 121 Temperature: 1.300000 Total energy: -520.163707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.163707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.072073 (E_RNA) where: Base-Base interactions energy: -364.907 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.171 local terms energy: -156.994781 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -467.265113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.265113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.531019 (E_RNA) where: Base-Base interactions energy: -329.484 where: short stacking energy: -144.908 Base-Backbone interact. energy: -1.304 local terms energy: -137.743371 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -641.415470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.415470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.968093 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -191.052 Base-Backbone interact. energy: -0.152 local terms energy: -211.616332 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: 3.553 (S_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: 122 Temperature: 0.950000 Total energy: -634.505599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.505599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.588975 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -185.177 Base-Backbone interact. energy: -0.522 local terms energy: -206.752353 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -627.071197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.071197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.293124 (E_RNA) where: Base-Base interactions energy: -421.728 where: short stacking energy: -185.386 Base-Backbone interact. energy: -1.062 local terms energy: -205.503543 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -605.044058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.747192 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -183.614 Base-Backbone interact. energy: 0.161 local terms energy: -190.975836 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -613.179543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.179543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.268359 (E_RNA) where: Base-Base interactions energy: -417.615 where: short stacking energy: -185.760 Base-Backbone interact. energy: -1.327 local terms energy: -196.327134 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -573.052542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.052542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.999524 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.845 local terms energy: -177.445548 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -556.775150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.775150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.280334 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -172.340 Base-Backbone interact. energy: -1.382 local terms energy: -177.826323 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -520.044320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.044320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.050824 (E_RNA) where: Base-Base interactions energy: -355.467 where: short stacking energy: -151.487 Base-Backbone interact. energy: 0.767 local terms energy: -167.351047 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -524.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.300199 (E_RNA) where: Base-Base interactions energy: -367.604 where: short stacking energy: -148.509 Base-Backbone interact. energy: 1.451 local terms energy: -162.146767 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 3.531 (S_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: 122 Temperature: 1.350000 Total energy: -502.825612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.825612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.356926 (E_RNA) where: Base-Base interactions energy: -339.915 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.633 local terms energy: -164.808801 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -656.537103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.537103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.786234 (E_RNA) where: Base-Base interactions energy: -447.767 where: short stacking energy: -187.160 Base-Backbone interact. energy: -0.501 local terms energy: -208.517788 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -632.494226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.494226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.152843 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -173.682 Base-Backbone interact. energy: 2.791 local terms energy: -196.943405 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 2.659 (S_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: 123 Temperature: 1.000000 Total energy: -622.993126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.993126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.757486 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -190.976 Base-Backbone interact. energy: -0.790 local terms energy: -208.486712 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -57.656 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -612.042414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.042414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.787153 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -180.632 Base-Backbone interact. energy: -0.215 local terms energy: -198.670439 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -605.731565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.731565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.194597 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -185.034 Base-Backbone interact. energy: -0.498 local terms energy: -193.375903 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -583.534349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.146333 (E_RNA) where: Base-Base interactions energy: -396.611 where: short stacking energy: -176.393 Base-Backbone interact. energy: -0.902 local terms energy: -189.633348 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: 3.612 (S_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: 123 Temperature: 1.200000 Total energy: -553.539357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.539357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.213159 (E_RNA) where: Base-Base interactions energy: -378.134 where: short stacking energy: -156.468 Base-Backbone interact. energy: 0.322 local terms energy: -178.401560 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 2.674 (S_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: 123 Temperature: 1.250000 Total energy: -544.817432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.817432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.392808 (E_RNA) where: Base-Base interactions energy: -374.103 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.046 local terms energy: -172.243770 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -511.048445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.048445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.565110 (E_RNA) where: Base-Base interactions energy: -350.928 where: short stacking energy: -153.533 Base-Backbone interact. energy: 0.729 local terms energy: -164.366398 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 3.517 (S_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: 123 Temperature: 1.350000 Total energy: -517.736837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.736837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.119082 (E_RNA) where: Base-Base interactions energy: -346.336 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.476 local terms energy: -173.306814 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -666.697188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.697188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.027910 (E_RNA) where: Base-Base interactions energy: -454.452 where: short stacking energy: -205.289 Base-Backbone interact. energy: -0.217 local terms energy: -214.358712 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -63.916 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -639.133643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.133643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.527204 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -197.082 Base-Backbone interact. energy: -0.224 local terms energy: -210.847032 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 1.394 (S_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: 124 Temperature: 1.000000 Total energy: -630.915641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.915641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.838884 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -186.742 Base-Backbone interact. energy: -0.127 local terms energy: -206.358795 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -61.366 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -598.557040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.557040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.186791 (E_RNA) where: Base-Base interactions energy: -401.243 where: short stacking energy: -194.051 Base-Backbone interact. energy: 0.603 local terms energy: -200.546908 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -594.338460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.338460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062193 (E_RNA) where: Base-Base interactions energy: -384.974 where: short stacking energy: -159.898 Base-Backbone interact. energy: -1.193 local terms energy: -209.895289 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -584.898785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.898785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.468853 (E_RNA) where: Base-Base interactions energy: -389.823 where: short stacking energy: -172.339 Base-Backbone interact. energy: -1.798 local terms energy: -195.847958 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: 2.570 (S_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: 124 Temperature: 1.200000 Total energy: -562.743578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.743578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.368162 (E_RNA) where: Base-Base interactions energy: -383.917 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.287 local terms energy: -181.164412 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 2.625 (S_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: 124 Temperature: 1.250000 Total energy: -560.219027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.515149 (E_RNA) where: Base-Base interactions energy: -375.386 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.056 local terms energy: -188.073040 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -498.114711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.114711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.263559 (E_RNA) where: Base-Base interactions energy: -337.082 where: short stacking energy: -136.898 Base-Backbone interact. energy: 0.665 local terms energy: -163.846798 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 2.149 (S_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: 124 Temperature: 1.350000 Total energy: -406.679755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.679755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.439265 (E_RNA) where: Base-Base interactions energy: -266.731 where: short stacking energy: -112.918 Base-Backbone interact. energy: -0.671 local terms energy: -150.037844 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 10.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -673.536906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.536906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.312280 (E_RNA) where: Base-Base interactions energy: -452.551 where: short stacking energy: -205.686 Base-Backbone interact. energy: -0.798 local terms energy: -221.962804 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -639.187604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.187604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.913806 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -190.324 Base-Backbone interact. energy: 0.517 local terms energy: -211.643222 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -65.826 Dist. restrs. and SS energy: 1.726 (S_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: 125 Temperature: 1.000000 Total energy: -623.314514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.314514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.621928 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.738 local terms energy: -197.763887 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: 2.307 (S_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: 125 Temperature: 1.050000 Total energy: -609.215089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.215089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.377214 (E_RNA) where: Base-Base interactions energy: -417.685 where: short stacking energy: -191.872 Base-Backbone interact. energy: -0.097 local terms energy: -193.594982 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -59.627 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -592.827259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.827259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554542 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -161.295 Base-Backbone interact. energy: 0.113 local terms energy: -202.584088 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -557.346073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.346073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986129 (E_RNA) where: Base-Base interactions energy: -387.557 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.538 local terms energy: -171.890798 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -553.493301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.493301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.732487 (E_RNA) where: Base-Base interactions energy: -381.872 where: short stacking energy: -160.267 Base-Backbone interact. energy: -1.171 local terms energy: -170.689964 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.239 (S_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: 125 Temperature: 1.250000 Total energy: -542.777111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.777111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.223260 (E_RNA) where: Base-Base interactions energy: -373.169 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.586 local terms energy: -170.468337 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -480.731866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.731866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010707 (E_RNA) where: Base-Base interactions energy: -331.310 where: short stacking energy: -141.731 Base-Backbone interact. energy: 0.176 local terms energy: -152.875926 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 3.279 (S_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: 125 Temperature: 1.350000 Total energy: -479.895883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.895883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.977883 (E_RNA) where: Base-Base interactions energy: -331.254 where: short stacking energy: -132.465 Base-Backbone interact. energy: -1.372 local terms energy: -148.351932 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -658.119373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.119373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.074881 (E_RNA) where: Base-Base interactions energy: -441.978 where: short stacking energy: -198.365 Base-Backbone interact. energy: 2.572 local terms energy: -219.669162 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -627.302282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.302282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.667338 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -195.863 Base-Backbone interact. energy: -0.194 local terms energy: -206.994116 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: 1.365 (S_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: 126 Temperature: 1.000000 Total energy: -635.351928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.351928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.846048 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -190.773 Base-Backbone interact. energy: -1.008 local terms energy: -193.463646 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: 1.494 (S_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: 126 Temperature: 1.050000 Total energy: -620.742594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.742594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.153415 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -188.129 Base-Backbone interact. energy: -0.561 local terms energy: -202.152612 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -596.341159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.341159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371089 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -176.920 Base-Backbone interact. energy: -0.102 local terms energy: -181.282421 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 1.030 (S_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: 126 Temperature: 1.150000 Total energy: -561.380838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.380838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.845238 (E_RNA) where: Base-Base interactions energy: -380.143 where: short stacking energy: -175.735 Base-Backbone interact. energy: 0.869 local terms energy: -185.571038 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -55.897 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -565.403514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.403514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.393458 (E_RNA) where: Base-Base interactions energy: -364.155 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.234 local terms energy: -204.004530 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -53.459 Dist. restrs. and SS energy: 2.990 (S_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: 126 Temperature: 1.250000 Total energy: -518.011182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.011182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.000903 (E_RNA) where: Base-Base interactions energy: -364.756 where: short stacking energy: -145.921 Base-Backbone interact. energy: -0.327 local terms energy: -153.918090 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.990 (S_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: -533.416089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.416089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354770 (E_RNA) where: Base-Base interactions energy: -362.564 where: short stacking energy: -158.489 Base-Backbone interact. energy: 0.568 local terms energy: -173.358778 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -426.997647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.997647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.367043 (E_RNA) where: Base-Base interactions energy: -283.013 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.196 local terms energy: -147.157490 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -672.169348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.169348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.689046 (E_RNA) where: Base-Base interactions energy: -460.732 where: short stacking energy: -194.713 Base-Backbone interact. energy: -0.038 local terms energy: -212.919283 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -62.536 Dist. restrs. and SS energy: 1.520 (S_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: 127 Temperature: 0.950000 Total energy: -640.208937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.208937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.330151 (E_RNA) where: Base-Base interactions energy: -433.413 where: short stacking energy: -201.508 Base-Backbone interact. energy: -0.009 local terms energy: -208.908672 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -67.019 Dist. restrs. and SS energy: 2.121 (S_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: 127 Temperature: 1.000000 Total energy: -621.513816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.513816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.302219 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -187.117 Base-Backbone interact. energy: -0.710 local terms energy: -190.161277 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: 0.788 (S_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: 127 Temperature: 1.050000 Total energy: -607.563014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.563014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.347264 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -196.906 Base-Backbone interact. energy: -0.624 local terms energy: -198.692734 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -582.510787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.056752 (E_RNA) where: Base-Base interactions energy: -409.805 where: short stacking energy: -188.924 Base-Backbone interact. energy: -0.219 local terms energy: -175.033323 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -578.076315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.076315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.471491 (E_RNA) where: Base-Base interactions energy: -378.981 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.272 local terms energy: -201.218472 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 2.395 (S_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: 127 Temperature: 1.200000 Total energy: -567.088749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.088749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252125 (E_RNA) where: Base-Base interactions energy: -384.136 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.531 local terms energy: -184.585190 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. 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: -561.817013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.817013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828495 (E_RNA) where: Base-Base interactions energy: -380.489 where: short stacking energy: -165.976 Base-Backbone interact. energy: -1.640 local terms energy: -182.700018 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 3.011 (S_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: 127 Temperature: 1.300000 Total energy: -499.231269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.231269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.350762 (E_RNA) where: Base-Base interactions energy: -321.916 where: short stacking energy: -131.499 Base-Backbone interact. energy: -1.212 local terms energy: -177.222826 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -410.202875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.202875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.685627 (E_RNA) where: Base-Base interactions energy: -265.981 where: short stacking energy: -97.941 Base-Backbone interact. energy: 1.232 local terms energy: -146.936473 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -660.039672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.039672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.216458 (E_RNA) where: Base-Base interactions energy: -453.034 where: short stacking energy: -202.916 Base-Backbone interact. energy: -0.146 local terms energy: -209.036563 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: 2.177 (S_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: 128 Temperature: 0.950000 Total energy: -647.454984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.454984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.595519 (E_RNA) where: Base-Base interactions energy: -447.619 where: short stacking energy: -206.509 Base-Backbone interact. energy: -0.284 local terms energy: -200.693232 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. 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: -623.176307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.176307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.013307 (E_RNA) where: Base-Base interactions energy: -419.596 where: short stacking energy: -189.169 Base-Backbone interact. energy: -0.073 local terms energy: -206.344458 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: 2.837 (S_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: 128 Temperature: 1.050000 Total energy: -606.743982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.743982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.259317 (E_RNA) where: Base-Base interactions energy: -413.925 where: short stacking energy: -187.745 Base-Backbone interact. energy: -0.489 local terms energy: -192.845447 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -586.696848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713877 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -176.629 Base-Backbone interact. energy: 0.175 local terms energy: -173.425764 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -569.136748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.223955 (E_RNA) where: Base-Base interactions energy: -380.189 where: short stacking energy: -168.179 Base-Backbone interact. energy: 1.614 local terms energy: -192.648910 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -558.546248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.546248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.816859 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.490 local terms energy: -172.343130 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -555.807265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.807265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.339647 (E_RNA) where: Base-Base interactions energy: -370.842 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.972 local terms energy: -184.525754 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -508.643115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.643115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.749255 (E_RNA) where: Base-Base interactions energy: -337.654 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.544 local terms energy: -172.551394 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -421.987090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.987090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.223241 (E_RNA) where: Base-Base interactions energy: -279.969 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.113 local terms energy: -145.141664 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -659.316048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.316048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.948536 (E_RNA) where: Base-Base interactions energy: -447.123 where: short stacking energy: -198.113 Base-Backbone interact. energy: -0.432 local terms energy: -213.393224 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -649.799576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.799576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.627023 (E_RNA) where: Base-Base interactions energy: -440.277 where: short stacking energy: -195.330 Base-Backbone interact. energy: -0.010 local terms energy: -211.340550 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -62.687 Dist. restrs. and SS energy: 1.827 (S_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: 129 Temperature: 1.000000 Total energy: -618.934008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.934008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.845981 (E_RNA) where: Base-Base interactions energy: -426.501 where: short stacking energy: -197.261 Base-Backbone interact. energy: -0.130 local terms energy: -194.215064 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -599.765192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.765192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.082223 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -179.113 Base-Backbone interact. energy: 0.148 local terms energy: -182.624761 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 2.317 (S_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: 129 Temperature: 1.100000 Total energy: -582.383482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.383482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.603501 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.053 local terms energy: -182.099891 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -60.079 Dist. restrs. and SS energy: 1.220 (S_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: 129 Temperature: 1.150000 Total energy: -588.292324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.292324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450728 (E_RNA) where: Base-Base interactions energy: -403.599 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.125 local terms energy: -185.726891 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -59.818 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -551.829410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.829410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.998253 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.311 local terms energy: -171.711537 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 2.169 (S_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: 129 Temperature: 1.250000 Total energy: -529.897148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.897148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.026281 (E_RNA) where: Base-Base interactions energy: -352.978 where: short stacking energy: -142.761 Base-Backbone interact. energy: -1.525 local terms energy: -177.523807 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -503.575123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.575123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.481432 (E_RNA) where: Base-Base interactions energy: -328.629 where: short stacking energy: -136.141 Base-Backbone interact. energy: -1.905 local terms energy: -173.947923 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -448.348978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.348978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.294819 (E_RNA) where: Base-Base interactions energy: -301.961 where: short stacking energy: -122.810 Base-Backbone interact. energy: -0.610 local terms energy: -149.723496 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -662.599222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.599222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.710547 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -205.549 Base-Backbone interact. energy: -0.538 local terms energy: -217.368931 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -61.813 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -648.892497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.892497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.640498 (E_RNA) where: Base-Base interactions energy: -433.558 where: short stacking energy: -193.513 Base-Backbone interact. energy: -0.963 local terms energy: -217.118881 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -63.042 Dist. restrs. and SS energy: 2.748 (S_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: 130 Temperature: 1.000000 Total energy: -624.545387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.545387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.838103 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -192.332 Base-Backbone interact. energy: -0.377 local terms energy: -201.531354 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -603.380138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.380138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.439802 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -179.593 Base-Backbone interact. energy: -0.350 local terms energy: -194.380617 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 2.060 (S_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: 130 Temperature: 1.100000 Total energy: -571.248608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.248608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.322761 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.190 local terms energy: -184.466984 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -53.226 Dist. restrs. and SS energy: 2.074 (S_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: 130 Temperature: 1.150000 Total energy: -575.639344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.325568 (E_RNA) where: Base-Base interactions energy: -388.276 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.147 local terms energy: -188.902313 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: 1.686 (S_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: 130 Temperature: 1.200000 Total energy: -560.647966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.647966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.134793 (E_RNA) where: Base-Base interactions energy: -393.029 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.199 local terms energy: -170.907516 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 3.487 (S_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: 130 Temperature: 1.250000 Total energy: -555.132030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.132030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.608980 (E_RNA) where: Base-Base interactions energy: -380.372 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.454 local terms energy: -175.783059 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -511.237617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.252626 (E_RNA) where: Base-Base interactions energy: -347.011 where: short stacking energy: -144.310 Base-Backbone interact. energy: -0.296 local terms energy: -165.944725 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -470.304590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.304590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.679980 (E_RNA) where: Base-Base interactions energy: -303.776 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.581 local terms energy: -168.322596 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -669.115330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.115330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.825820 (E_RNA) where: Base-Base interactions energy: -455.823 where: short stacking energy: -210.940 Base-Backbone interact. energy: -0.822 local terms energy: -214.181039 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 1.710 (S_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: 131 Temperature: 0.950000 Total energy: -631.093270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.093270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.419559 (E_RNA) where: Base-Base interactions energy: -428.142 where: short stacking energy: -196.600 Base-Backbone interact. energy: -1.384 local terms energy: -202.893389 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -63.705 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -617.285776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.285776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.048958 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -192.253 Base-Backbone interact. energy: 2.396 local terms energy: -204.475031 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: 1.763 (S_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: 131 Temperature: 1.050000 Total energy: -576.545755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.545755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.309637 (E_RNA) where: Base-Base interactions energy: -385.607 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.111 local terms energy: -191.591333 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -579.087339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.087339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718989 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.717 local terms energy: -199.661864 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 3.632 (S_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: 131 Temperature: 1.150000 Total energy: -612.010128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.010128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.737923 (E_RNA) where: Base-Base interactions energy: -411.880 where: short stacking energy: -181.947 Base-Backbone interact. energy: -0.674 local terms energy: -201.183759 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -56.795 Dist. restrs. and SS energy: 1.728 (S_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: 131 Temperature: 1.200000 Total energy: -568.382557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.382557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544852 (E_RNA) where: Base-Base interactions energy: -377.644 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.027 local terms energy: -192.873812 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -544.434016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.434016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.982658 (E_RNA) where: Base-Base interactions energy: -367.893 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.845 local terms energy: -178.245251 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 2.549 (S_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: 131 Temperature: 1.300000 Total energy: -520.010948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.010948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.616007 (E_RNA) where: Base-Base interactions energy: -354.635 where: short stacking energy: -142.005 Base-Backbone interact. energy: -1.214 local terms energy: -164.767423 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -435.493091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.493091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.305929 (E_RNA) where: Base-Base interactions energy: -283.771 where: short stacking energy: -120.269 Base-Backbone interact. energy: 0.593 local terms energy: -158.127546 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -657.856719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.856719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.222032 (E_RNA) where: Base-Base interactions energy: -450.563 where: short stacking energy: -209.109 Base-Backbone interact. energy: -1.036 local terms energy: -208.622975 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 2.365 (S_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: 132 Temperature: 0.950000 Total energy: -637.807758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.807758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.908672 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -190.412 Base-Backbone interact. energy: -0.112 local terms energy: -208.344879 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -625.604522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.604522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.681600 (E_RNA) where: Base-Base interactions energy: -412.614 where: short stacking energy: -183.934 Base-Backbone interact. energy: -0.063 local terms energy: -215.004100 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -58.238 Dist. restrs. and SS energy: 2.077 (S_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: 132 Temperature: 1.050000 Total energy: -607.896846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.896846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.389006 (E_RNA) where: Base-Base interactions energy: -406.601 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.408 local terms energy: -202.379354 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 1.492 (S_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: 132 Temperature: 1.100000 Total energy: -593.626716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.626716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.354265 (E_RNA) where: Base-Base interactions energy: -383.692 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.597 local terms energy: -211.064971 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 1.728 (S_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: 132 Temperature: 1.150000 Total energy: -562.065374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.065374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.265599 (E_RNA) where: Base-Base interactions energy: -380.784 where: short stacking energy: -178.128 Base-Backbone interact. energy: 4.540 local terms energy: -188.021966 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 2.200 (S_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: 132 Temperature: 1.200000 Total energy: -546.553108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.955089 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -155.794 Base-Backbone interact. energy: -1.304 local terms energy: -180.049670 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -528.589663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.589663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.239503 (E_RNA) where: Base-Base interactions energy: -360.399 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.722 local terms energy: -170.119133 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 2.650 (S_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: 132 Temperature: 1.300000 Total energy: -518.870517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.870517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.516108 (E_RNA) where: Base-Base interactions energy: -336.557 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.044 local terms energy: -182.915379 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -401.880739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.880739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.838637 (E_RNA) where: Base-Base interactions energy: -257.372 where: short stacking energy: -94.344 Base-Backbone interact. energy: -1.118 local terms energy: -147.348282 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -655.781257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.781257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.273900 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -198.970 Base-Backbone interact. energy: -1.688 local terms energy: -216.479335 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: 1.493 (S_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: 133 Temperature: 0.950000 Total energy: -656.114206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.114206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.236644 (E_RNA) where: Base-Base interactions energy: -447.456 where: short stacking energy: -196.382 Base-Backbone interact. energy: 0.432 local terms energy: -210.211724 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -620.234226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.234226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.097503 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.773 local terms energy: -191.639280 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: 2.863 (S_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: 133 Temperature: 1.050000 Total energy: -607.546779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.546779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.708438 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -191.878 Base-Backbone interact. energy: 0.211 local terms energy: -189.455489 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -56.434 Dist. restrs. and SS energy: 2.162 (S_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: 133 Temperature: 1.100000 Total energy: -585.581123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557530 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -174.577 Base-Backbone interact. energy: -1.251 local terms energy: -188.412090 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 2.976 (S_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: 133 Temperature: 1.150000 Total energy: -562.347092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.347092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.052777 (E_RNA) where: Base-Base interactions energy: -376.068 where: short stacking energy: -154.289 Base-Backbone interact. energy: 0.658 local terms energy: -189.642596 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 2.706 (S_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: 133 Temperature: 1.200000 Total energy: -563.631823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.631823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.678255 (E_RNA) where: Base-Base interactions energy: -379.310 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.092 local terms energy: -186.276299 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -536.161321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.161321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.453150 (E_RNA) where: Base-Base interactions energy: -357.359 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.477 local terms energy: -179.616949 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 1.292 (S_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: 133 Temperature: 1.300000 Total energy: -527.675261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.675261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.675455 (E_RNA) where: Base-Base interactions energy: -352.028 where: short stacking energy: -149.226 Base-Backbone interact. energy: -0.254 local terms energy: -176.393733 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -334.448441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.448441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.412780 (E_RNA) where: Base-Base interactions energy: -209.734 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.275 local terms energy: -135.403564 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 10.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -646.276148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.276148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.861910 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -199.902 Base-Backbone interact. energy: -0.542 local terms energy: -208.587325 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -62.912 Dist. restrs. and SS energy: 2.586 (S_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: 134 Temperature: 0.950000 Total energy: -628.406331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.406331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.872691 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -191.014 Base-Backbone interact. energy: 0.447 local terms energy: -215.556088 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -615.604044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.604044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.310715 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -184.883 Base-Backbone interact. energy: 1.108 local terms energy: -208.315678 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: 2.707 (S_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: 134 Temperature: 1.050000 Total energy: -602.722502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.722502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.945167 (E_RNA) where: Base-Base interactions energy: -397.890 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.312 local terms energy: -206.743609 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -573.461765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.461765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.986795 (E_RNA) where: Base-Base interactions energy: -390.601 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.158 local terms energy: -184.227704 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 1.525 (S_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: 134 Temperature: 1.150000 Total energy: -572.020104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.778167 (E_RNA) where: Base-Base interactions energy: -385.324 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.498 local terms energy: -187.955960 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: 1.758 (S_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: 134 Temperature: 1.200000 Total energy: -545.193260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900290 (E_RNA) where: Base-Base interactions energy: -364.909 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.685 local terms energy: -181.305915 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -559.263938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.263938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.181726 (E_RNA) where: Base-Base interactions energy: -384.655 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.269 local terms energy: -176.258312 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 1.918 (S_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: 134 Temperature: 1.300000 Total energy: -527.785866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.785866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.697398 (E_RNA) where: Base-Base interactions energy: -353.231 where: short stacking energy: -144.450 Base-Backbone interact. energy: 0.845 local terms energy: -177.311699 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -404.508397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.508397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.808474 (E_RNA) where: Base-Base interactions energy: -277.751 where: short stacking energy: -117.204 Base-Backbone interact. energy: -0.541 local terms energy: -128.515981 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -661.427130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.427130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.315472 (E_RNA) where: Base-Base interactions energy: -439.705 where: short stacking energy: -196.468 Base-Backbone interact. energy: -0.431 local terms energy: -224.179907 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: 2.888 (S_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: 135 Temperature: 0.950000 Total energy: -623.202925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.202925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.130718 (E_RNA) where: Base-Base interactions energy: -427.582 where: short stacking energy: -187.915 Base-Backbone interact. energy: -0.681 local terms energy: -196.867414 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -56.774 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -621.482389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.482389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.711087 (E_RNA) where: Base-Base interactions energy: -410.193 where: short stacking energy: -180.688 Base-Backbone interact. energy: 0.071 local terms energy: -213.588490 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -584.945217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.945217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.358781 (E_RNA) where: Base-Base interactions energy: -409.947 where: short stacking energy: -160.859 Base-Backbone interact. energy: -1.488 local terms energy: -176.923370 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 3.414 (S_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: 135 Temperature: 1.100000 Total energy: -589.198889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.198889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896594 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -178.638 Base-Backbone interact. energy: -0.390 local terms energy: -200.243052 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: 2.698 (S_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: 135 Temperature: 1.150000 Total energy: -522.679402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.679402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.185802 (E_RNA) where: Base-Base interactions energy: -347.307 where: short stacking energy: -152.470 Base-Backbone interact. energy: -0.334 local terms energy: -175.544504 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. 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: -555.212699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.212699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.813482 (E_RNA) where: Base-Base interactions energy: -371.457 where: short stacking energy: -157.305 Base-Backbone interact. energy: 1.372 local terms energy: -187.727880 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 2.601 (S_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: 135 Temperature: 1.250000 Total energy: -514.102740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.102740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.286805 (E_RNA) where: Base-Base interactions energy: -339.169 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.626 local terms energy: -177.491972 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -493.062058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.062058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.620793 (E_RNA) where: Base-Base interactions energy: -335.716 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.517 local terms energy: -159.388240 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -388.461945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.461945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.722167 (E_RNA) where: Base-Base interactions energy: -249.915 where: short stacking energy: -114.142 Base-Backbone interact. energy: 0.642 local terms energy: -148.449407 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 9.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -660.504226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.504226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.095971 (E_RNA) where: Base-Base interactions energy: -450.186 where: short stacking energy: -204.850 Base-Backbone interact. energy: -0.711 local terms energy: -211.198898 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -66.310 Dist. restrs. and SS energy: 1.592 (S_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: 136 Temperature: 0.950000 Total energy: -632.591281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.591281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.682230 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -181.311 Base-Backbone interact. energy: -0.338 local terms energy: -205.122743 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -56.507 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -605.597810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.597810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.759723 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -182.002 Base-Backbone interact. energy: 0.575 local terms energy: -200.173808 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -603.211495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.211495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.008760 (E_RNA) where: Base-Base interactions energy: -411.872 where: short stacking energy: -188.447 Base-Backbone interact. energy: 1.162 local terms energy: -193.299275 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -61.226 Dist. restrs. and SS energy: 0.797 (S_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: 136 Temperature: 1.100000 Total energy: -584.253147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.253147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.342851 (E_RNA) where: Base-Base interactions energy: -399.067 where: short stacking energy: -181.867 Base-Backbone interact. energy: 0.772 local terms energy: -189.047008 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 3.090 (S_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: 136 Temperature: 1.150000 Total energy: -548.520486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.520486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.259390 (E_RNA) where: Base-Base interactions energy: -355.444 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.684 local terms energy: -194.131866 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -541.124814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.124814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.324475 (E_RNA) where: Base-Base interactions energy: -378.192 where: short stacking energy: -159.843 Base-Backbone interact. energy: 1.583 local terms energy: -167.714848 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 3.200 (S_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: 136 Temperature: 1.250000 Total energy: -516.605600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.605600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.250028 (E_RNA) where: Base-Base interactions energy: -350.956 where: short stacking energy: -134.976 Base-Backbone interact. energy: 3.923 local terms energy: -174.216136 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -436.887770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.887770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.350369 (E_RNA) where: Base-Base interactions energy: -296.271 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.388 local terms energy: -146.691273 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -515.856508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.856508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.360319 (E_RNA) where: Base-Base interactions energy: -364.255 where: short stacking energy: -159.979 Base-Backbone interact. energy: 0.303 local terms energy: -154.408387 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -648.347345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.347345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.281259 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -204.813 Base-Backbone interact. energy: -0.060 local terms energy: -203.733279 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -627.413843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.413843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.584743 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -192.298 Base-Backbone interact. energy: 1.356 local terms energy: -195.646291 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 2.171 (S_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: -620.519490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.519490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.675521 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -181.878 Base-Backbone interact. energy: -0.540 local terms energy: -205.277650 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 2.156 (S_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: 137 Temperature: 1.050000 Total energy: -600.306034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.306034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876255 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -176.247 Base-Backbone interact. energy: -0.582 local terms energy: -201.107994 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -585.816150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.816150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.653081 (E_RNA) where: Base-Base interactions energy: -386.848 where: short stacking energy: -160.200 Base-Backbone interact. energy: -1.700 local terms energy: -199.104490 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: 1.837 (S_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: 137 Temperature: 1.150000 Total energy: -590.146339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.146339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990327 (E_RNA) where: Base-Base interactions energy: -411.353 where: short stacking energy: -180.572 Base-Backbone interact. energy: -0.904 local terms energy: -179.733643 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -59.358 Dist. restrs. and SS energy: 1.844 (S_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: 137 Temperature: 1.200000 Total energy: -538.691887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.691887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.559824 (E_RNA) where: Base-Base interactions energy: -360.390 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.626 local terms energy: -179.543413 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 1.868 (S_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: 137 Temperature: 1.250000 Total energy: -522.256494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.256494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.685303 (E_RNA) where: Base-Base interactions energy: -360.868 where: short stacking energy: -152.914 Base-Backbone interact. energy: 1.390 local terms energy: -166.207316 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 3.429 (S_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: 137 Temperature: 1.300000 Total energy: -522.414919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.414919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.427816 (E_RNA) where: Base-Base interactions energy: -354.952 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.410 local terms energy: -169.065531 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -508.818690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.818690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.564786 (E_RNA) where: Base-Base interactions energy: -355.806 where: short stacking energy: -161.479 Base-Backbone interact. energy: 3.146 local terms energy: -157.904876 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -643.820913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.820913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.081265 (E_RNA) where: Base-Base interactions energy: -442.436 where: short stacking energy: -195.974 Base-Backbone interact. energy: -0.286 local terms energy: -202.359600 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -58.314 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -636.377750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.377750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.625216 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -192.664 Base-Backbone interact. energy: -0.038 local terms energy: -203.771671 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 2.247 (S_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: 138 Temperature: 1.000000 Total energy: -615.299342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.299342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.282911 (E_RNA) where: Base-Base interactions energy: -419.219 where: short stacking energy: -185.798 Base-Backbone interact. energy: -0.237 local terms energy: -197.827531 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -58.390 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. 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: -623.753096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.753096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.722958 (E_RNA) where: Base-Base interactions energy: -423.143 where: short stacking energy: -206.725 Base-Backbone interact. energy: -1.097 local terms energy: -201.482990 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 1.970 (S_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: 138 Temperature: 1.100000 Total energy: -581.462331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.462331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.996835 (E_RNA) where: Base-Base interactions energy: -385.616 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.488 local terms energy: -196.892326 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: 1.535 (S_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: 138 Temperature: 1.150000 Total energy: -570.313254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503653 (E_RNA) where: Base-Base interactions energy: -374.697 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.244 local terms energy: -197.562825 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -542.686084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.350871 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.075 local terms energy: -165.579543 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 2.665 (S_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: 138 Temperature: 1.250000 Total energy: -545.245133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.245133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.879487 (E_RNA) where: Base-Base interactions energy: -375.264 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.639 local terms energy: -171.977274 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 2.634 (S_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: 138 Temperature: 1.300000 Total energy: -506.001747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.001747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.437125 (E_RNA) where: Base-Base interactions energy: -340.117 where: short stacking energy: -137.801 Base-Backbone interact. energy: -0.309 local terms energy: -168.011249 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -483.221050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.221050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.834056 (E_RNA) where: Base-Base interactions energy: -329.801 where: short stacking energy: -145.160 Base-Backbone interact. energy: 0.024 local terms energy: -158.056934 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -647.149340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.149340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.579452 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -191.406 Base-Backbone interact. energy: -0.140 local terms energy: -206.113280 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -633.886752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.886752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.710547 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -185.525 Base-Backbone interact. energy: -0.070 local terms energy: -202.440983 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 1.824 (S_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: 139 Temperature: 1.000000 Total energy: -617.767673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.767673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.572502 (E_RNA) where: Base-Base interactions energy: -413.282 where: short stacking energy: -181.214 Base-Backbone interact. energy: -0.040 local terms energy: -206.250134 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -610.611829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.611829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.323840 (E_RNA) where: Base-Base interactions energy: -420.934 where: short stacking energy: -185.992 Base-Backbone interact. energy: -0.757 local terms energy: -191.632837 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -56.750 Dist. restrs. and SS energy: 2.712 (S_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: 139 Temperature: 1.100000 Total energy: -577.769115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.769115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801439 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -172.064 Base-Backbone interact. energy: 0.798 local terms energy: -181.994469 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 3.032 (S_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: 139 Temperature: 1.150000 Total energy: -571.677376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.677376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.286643 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.337 local terms energy: -191.284825 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -550.731456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.731456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.135857 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.373 local terms energy: -175.436021 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 2.404 (S_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: 139 Temperature: 1.250000 Total energy: -513.741128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.741128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.012221 (E_RNA) where: Base-Base interactions energy: -349.844 where: short stacking energy: -146.525 Base-Backbone interact. energy: 1.013 local terms energy: -167.181220 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 2.271 (S_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: 139 Temperature: 1.300000 Total energy: -523.163393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.163393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.123609 (E_RNA) where: Base-Base interactions energy: -348.678 where: short stacking energy: -159.744 Base-Backbone interact. energy: 0.401 local terms energy: -177.847083 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -517.002272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.002272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.673373 (E_RNA) where: Base-Base interactions energy: -344.280 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.837 local terms energy: -173.557076 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -650.202639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.202639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.496671 (E_RNA) where: Base-Base interactions energy: -445.394 where: short stacking energy: -188.110 Base-Backbone interact. energy: -2.485 local terms energy: -203.617954 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -636.657531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.657531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.497615 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -195.585 Base-Backbone interact. energy: -1.463 local terms energy: -207.916130 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -59.815 Dist. restrs. and SS energy: 2.840 (S_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: 140 Temperature: 1.000000 Total energy: -615.998595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.998595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.849277 (E_RNA) where: Base-Base interactions energy: -419.299 where: short stacking energy: -191.127 Base-Backbone interact. energy: 0.028 local terms energy: -198.577811 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 1.851 (S_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: 140 Temperature: 1.050000 Total energy: -612.491565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.491565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.468093 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -184.712 Base-Backbone interact. energy: 1.128 local terms energy: -195.064021 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -55.788 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -600.710312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.539731 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -178.601 Base-Backbone interact. energy: -0.321 local terms energy: -196.348399 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -568.754868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.754868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.685848 (E_RNA) where: Base-Base interactions energy: -369.647 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.397 local terms energy: -199.641709 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -571.784356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.784356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466256 (E_RNA) where: Base-Base interactions energy: -394.438 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.326 local terms energy: -179.701827 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: 2.682 (S_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: 140 Temperature: 1.250000 Total energy: -494.704334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.704334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.251454 (E_RNA) where: Base-Base interactions energy: -333.539 where: short stacking energy: -136.155 Base-Backbone interact. energy: 1.659 local terms energy: -164.371510 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -513.284652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.284652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.887311 (E_RNA) where: Base-Base interactions energy: -348.374 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.972 local terms energy: -165.541449 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. 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: -485.663436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.663436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.751443 (E_RNA) where: Base-Base interactions energy: -346.557 where: short stacking energy: -135.764 Base-Backbone interact. energy: -0.419 local terms energy: -139.775824 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -661.782453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.782453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.810893 (E_RNA) where: Base-Base interactions energy: -456.848 where: short stacking energy: -198.910 Base-Backbone interact. energy: -0.944 local terms energy: -206.018118 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -63.681 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -640.391655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.391655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.105692 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -197.695 Base-Backbone interact. energy: 0.467 local terms energy: -205.396309 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -60.347 Dist. restrs. and SS energy: 2.714 (S_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: 141 Temperature: 1.000000 Total energy: -608.698955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.698955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.617541 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -190.951 Base-Backbone interact. energy: -0.188 local terms energy: -193.250165 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: 2.919 (S_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: 141 Temperature: 1.050000 Total energy: -605.674052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.674052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.294518 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -187.355 Base-Backbone interact. energy: -0.123 local terms energy: -203.612163 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -577.776350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.776350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.595313 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -163.225 Base-Backbone interact. energy: 1.604 local terms energy: -189.806761 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -590.110659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994414 (E_RNA) where: Base-Base interactions energy: -403.122 where: short stacking energy: -174.451 Base-Backbone interact. energy: 0.917 local terms energy: -190.788815 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -561.144666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.144666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844566 (E_RNA) where: Base-Base interactions energy: -392.251 where: short stacking energy: -158.849 Base-Backbone interact. energy: 1.495 local terms energy: -171.088893 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -517.718099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.718099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.754734 (E_RNA) where: Base-Base interactions energy: -356.478 where: short stacking energy: -145.086 Base-Backbone interact. energy: 0.663 local terms energy: -165.939952 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 4.037 (S_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: 141 Temperature: 1.300000 Total energy: -457.061210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.061210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.139633 (E_RNA) where: Base-Base interactions energy: -308.845 where: short stacking energy: -141.226 Base-Backbone interact. energy: 1.135 local terms energy: -151.429822 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. 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: -515.458873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.458873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.517909 (E_RNA) where: Base-Base interactions energy: -352.521 where: short stacking energy: -147.138 Base-Backbone interact. energy: -0.974 local terms energy: -165.022881 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -667.122709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.122709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.361414 (E_RNA) where: Base-Base interactions energy: -445.433 where: short stacking energy: -201.815 Base-Backbone interact. energy: -0.972 local terms energy: -222.956220 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -66.927 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -629.453387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.453387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.485774 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -190.604 Base-Backbone interact. energy: -0.035 local terms energy: -200.260657 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: 2.032 (S_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: 142 Temperature: 1.000000 Total energy: -634.701217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.701217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.821879 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -188.441 Base-Backbone interact. energy: -0.053 local terms energy: -202.024912 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 2.121 (S_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: 142 Temperature: 1.050000 Total energy: -609.302130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.302130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.643092 (E_RNA) where: Base-Base interactions energy: -418.252 where: short stacking energy: -190.938 Base-Backbone interact. energy: -0.117 local terms energy: -193.274138 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -61.060 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -597.768478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.768478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.565539 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -190.398 Base-Backbone interact. energy: -0.044 local terms energy: -197.543162 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -60.589 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -580.415328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903461 (E_RNA) where: Base-Base interactions energy: -401.656 where: short stacking energy: -171.620 Base-Backbone interact. energy: 2.401 local terms energy: -184.647661 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -53.608 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -548.357786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.357786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.999555 (E_RNA) where: Base-Base interactions energy: -370.762 where: short stacking energy: -151.035 Base-Backbone interact. energy: -1.087 local terms energy: -180.150547 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -480.955837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.955837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.389583 (E_RNA) where: Base-Base interactions energy: -316.684 where: short stacking energy: -136.443 Base-Backbone interact. energy: -2.079 local terms energy: -164.626336 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -476.999743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.999743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.106368 (E_RNA) where: Base-Base interactions energy: -313.821 where: short stacking energy: -125.456 Base-Backbone interact. energy: 1.153 local terms energy: -166.438422 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 2.107 (S_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: 142 Temperature: 1.350000 Total energy: -433.751867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.751867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.986104 (E_RNA) where: Base-Base interactions energy: -297.576 where: short stacking energy: -118.341 Base-Backbone interact. energy: -0.411 local terms energy: -136.999585 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -654.665874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.665874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.223308 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -205.230 Base-Backbone interact. energy: -1.507 local terms energy: -209.121355 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 1.557 (S_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: 143 Temperature: 0.950000 Total energy: -641.852850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.852850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.946834 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -189.869 Base-Backbone interact. energy: -0.634 local terms energy: -207.406662 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 2.094 (S_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: 143 Temperature: 1.000000 Total energy: -595.606244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.943814 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -177.311 Base-Backbone interact. energy: -0.043 local terms energy: -206.563274 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -603.576924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.576924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.201352 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -184.960 Base-Backbone interact. energy: -0.338 local terms energy: -198.072253 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 2.624 (S_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: 143 Temperature: 1.100000 Total energy: -583.049440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.049440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.452465 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -180.034 Base-Backbone interact. energy: -0.788 local terms energy: -186.844734 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -570.345767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.345767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.044261 (E_RNA) where: Base-Base interactions energy: -383.688 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.695 local terms energy: -187.661880 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -538.201856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.201856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.106902 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.359 local terms energy: -175.284447 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -485.873522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.873522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.036124 (E_RNA) where: Base-Base interactions energy: -325.860 where: short stacking energy: -137.999 Base-Backbone interact. energy: -0.385 local terms energy: -161.790473 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 2.163 (S_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: 143 Temperature: 1.300000 Total energy: -490.196596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.196596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.410797 (E_RNA) where: Base-Base interactions energy: -335.771 where: short stacking energy: -141.390 Base-Backbone interact. energy: -0.184 local terms energy: -155.456230 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 1.214 (S_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: 143 Temperature: 1.350000 Total energy: -401.361780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.361780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.683887 (E_RNA) where: Base-Base interactions energy: -261.575 where: short stacking energy: -109.098 Base-Backbone interact. energy: -0.106 local terms energy: -144.002736 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -654.227899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.227899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.502361 (E_RNA) where: Base-Base interactions energy: -447.312 where: short stacking energy: -192.951 Base-Backbone interact. energy: -0.323 local terms energy: -207.866911 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 1.274 (S_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: 144 Temperature: 0.950000 Total energy: -646.515034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.515034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.715390 (E_RNA) where: Base-Base interactions energy: -432.725 where: short stacking energy: -190.423 Base-Backbone interact. energy: -0.370 local terms energy: -214.619970 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -619.521097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.521097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.399977 (E_RNA) where: Base-Base interactions energy: -423.300 where: short stacking energy: -189.076 Base-Backbone interact. energy: -1.118 local terms energy: -196.981491 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -574.823549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.823549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.511437 (E_RNA) where: Base-Base interactions energy: -388.007 where: short stacking energy: -174.536 Base-Backbone interact. energy: 0.749 local terms energy: -189.253206 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -554.124870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.124870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.727701 (E_RNA) where: Base-Base interactions energy: -382.476 where: short stacking energy: -166.674 Base-Backbone interact. energy: 0.889 local terms energy: -173.140695 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.603 (S_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: 144 Temperature: 1.150000 Total energy: -567.771080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.771080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.303568 (E_RNA) where: Base-Base interactions energy: -376.646 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.400 local terms energy: -195.257593 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -522.549264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.549264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322342 (E_RNA) where: Base-Base interactions energy: -351.310 where: short stacking energy: -148.789 Base-Backbone interact. energy: 0.603 local terms energy: -172.615203 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -467.818277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.818277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.264368 (E_RNA) where: Base-Base interactions energy: -310.249 where: short stacking energy: -131.190 Base-Backbone interact. energy: 2.598 local terms energy: -161.613239 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -517.376087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.376087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.698390 (E_RNA) where: Base-Base interactions energy: -363.858 where: short stacking energy: -152.057 Base-Backbone interact. energy: 2.866 local terms energy: -158.706775 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 2.322 (S_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: 144 Temperature: 1.350000 Total energy: -396.572354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.572354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.670232 (E_RNA) where: Base-Base interactions energy: -248.780 where: short stacking energy: -102.844 Base-Backbone interact. energy: 0.180 local terms energy: -149.070464 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -647.869879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.869879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.830086 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -193.708 Base-Backbone interact. energy: -0.729 local terms energy: -217.536491 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -61.944 Dist. restrs. and SS energy: 1.960 (S_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: 145 Temperature: 0.950000 Total energy: -637.113463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.113463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.856402 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -203.681 Base-Backbone interact. energy: 0.266 local terms energy: -197.499440 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -61.803 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -632.131538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.131538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.467951 (E_RNA) where: Base-Base interactions energy: -421.038 where: short stacking energy: -194.913 Base-Backbone interact. energy: -0.626 local terms energy: -212.804056 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: 2.336 (S_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: 145 Temperature: 1.050000 Total energy: -589.764061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.764061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.977058 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -185.031 Base-Backbone interact. energy: -0.755 local terms energy: -170.142076 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. 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: -560.972619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.972619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149082 (E_RNA) where: Base-Base interactions energy: -367.908 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.304 local terms energy: -194.936951 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 2.176 (S_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: -575.342711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.342711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.999325 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -174.855 Base-Backbone interact. energy: 0.719 local terms energy: -178.336727 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -557.945359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.945359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.721616 (E_RNA) where: Base-Base interactions energy: -372.733 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.582 local terms energy: -189.406522 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -527.793859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.793859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.504809 (E_RNA) where: Base-Base interactions energy: -364.621 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.076 local terms energy: -164.807913 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -511.447913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.447913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.663749 (E_RNA) where: Base-Base interactions energy: -333.642 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.731 local terms energy: -179.290335 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 2.216 (S_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: 145 Temperature: 1.350000 Total energy: -429.578046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.578046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.186656 (E_RNA) where: Base-Base interactions energy: -293.226 where: short stacking energy: -125.259 Base-Backbone interact. energy: -0.944 local terms energy: -137.016086 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -667.446864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.446864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.738280 (E_RNA) where: Base-Base interactions energy: -447.768 where: short stacking energy: -204.664 Base-Backbone interact. energy: -0.421 local terms energy: -221.549190 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -630.738234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.738234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.900643 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -186.529 Base-Backbone interact. energy: -0.111 local terms energy: -200.524168 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -619.860433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.860433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.171006 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -194.935 Base-Backbone interact. energy: -0.474 local terms energy: -192.942203 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: 1.311 (S_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: 146 Temperature: 1.050000 Total energy: -563.160128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.160128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.220988 (E_RNA) where: Base-Base interactions energy: -371.284 where: short stacking energy: -161.049 Base-Backbone interact. energy: -1.458 local terms energy: -191.478274 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 1.061 (S_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: 146 Temperature: 1.100000 Total energy: -588.658138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.156490 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -185.350 Base-Backbone interact. energy: -0.513 local terms energy: -178.819828 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -555.273744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.273744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039765 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.865 local terms energy: -176.853478 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 2.766 (S_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: 146 Temperature: 1.200000 Total energy: -557.314896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.314896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.206417 (E_RNA) where: Base-Base interactions energy: -389.679 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.805 local terms energy: -168.722091 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -543.392743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.392743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.179415 (E_RNA) where: Base-Base interactions energy: -361.760 where: short stacking energy: -153.077 Base-Backbone interact. energy: -1.078 local terms energy: -183.341059 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -515.587635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.587635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.996088 (E_RNA) where: Base-Base interactions energy: -351.418 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.236 local terms energy: -166.342085 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 2.408 (S_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: 146 Temperature: 1.350000 Total energy: -432.030932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.030932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.594489 (E_RNA) where: Base-Base interactions energy: -263.653 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.839 local terms energy: -169.102057 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -651.251183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.251183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.473778 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -200.699 Base-Backbone interact. energy: 0.075 local terms energy: -221.588197 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -67.681 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -621.078293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.078293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.634773 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -189.539 Base-Backbone interact. energy: -0.259 local terms energy: -196.687460 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -614.363443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.363443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.977015 (E_RNA) where: Base-Base interactions energy: -410.122 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.391 local terms energy: -205.464592 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 1.614 (S_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: 147 Temperature: 1.050000 Total energy: -595.679174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.679174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.462283 (E_RNA) where: Base-Base interactions energy: -405.560 where: short stacking energy: -185.471 Base-Backbone interact. energy: 0.070 local terms energy: -191.972457 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -565.086948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.488077 (E_RNA) where: Base-Base interactions energy: -385.193 where: short stacking energy: -162.411 Base-Backbone interact. energy: -1.466 local terms energy: -178.828421 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.401 (S_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: 147 Temperature: 1.150000 Total energy: -587.225611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.225611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.913653 (E_RNA) where: Base-Base interactions energy: -401.968 where: short stacking energy: -177.375 Base-Backbone interact. energy: -0.389 local terms energy: -186.555828 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -554.571704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.571704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.871653 (E_RNA) where: Base-Base interactions energy: -368.031 where: short stacking energy: -159.040 Base-Backbone interact. energy: 0.909 local terms energy: -188.750059 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -537.824183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.680786 (E_RNA) where: Base-Base interactions energy: -357.321 where: short stacking energy: -159.377 Base-Backbone interact. energy: -1.481 local terms energy: -181.879350 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -533.903299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.903299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.373548 (E_RNA) where: Base-Base interactions energy: -369.880 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.872 local terms energy: -166.621767 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 3.470 (S_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: 147 Temperature: 1.350000 Total energy: -450.934503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.934503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.684765 (E_RNA) where: Base-Base interactions energy: -311.743 where: short stacking energy: -132.528 Base-Backbone interact. energy: 0.509 local terms energy: -142.450455 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -661.249188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.249188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.049601 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -193.863 Base-Backbone interact. energy: -0.399 local terms energy: -229.662812 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -62.303 Dist. restrs. and SS energy: 1.800 (S_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: 148 Temperature: 0.950000 Total energy: -638.403732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.403732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.906428 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -182.784 Base-Backbone interact. energy: -0.436 local terms energy: -199.961520 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -625.287467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.287467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.392577 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -183.434 Base-Backbone interact. energy: -0.033 local terms energy: -207.449651 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: 2.105 (S_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: 148 Temperature: 1.050000 Total energy: -612.411055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.411055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.504981 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -177.833 Base-Backbone interact. energy: -0.361 local terms energy: -200.843175 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -54.126 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -596.930728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.930728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862929 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -191.649 Base-Backbone interact. energy: -0.514 local terms energy: -189.225994 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 0.932 (S_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: 148 Temperature: 1.150000 Total energy: -530.743099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.743099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.370395 (E_RNA) where: Base-Base interactions energy: -354.586 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.839 local terms energy: -175.945388 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. 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: -586.763249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.763249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304017 (E_RNA) where: Base-Base interactions energy: -397.453 where: short stacking energy: -176.433 Base-Backbone interact. energy: -1.646 local terms energy: -191.205846 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -527.572778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.572778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.011286 (E_RNA) where: Base-Base interactions energy: -351.268 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.873 local terms energy: -175.869853 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -512.272492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.272492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.427974 (E_RNA) where: Base-Base interactions energy: -346.687 where: short stacking energy: -146.262 Base-Backbone interact. energy: 0.934 local terms energy: -168.674720 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 2.155 (S_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: 148 Temperature: 1.350000 Total energy: -445.246500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.246500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.401181 (E_RNA) where: Base-Base interactions energy: -324.099 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.493 local terms energy: -121.809221 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -651.101338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.101338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.013328 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -199.239 Base-Backbone interact. energy: -0.687 local terms energy: -217.734795 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: 1.912 (S_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: 149 Temperature: 0.950000 Total energy: -645.177083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.177083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.291097 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -181.854 Base-Backbone interact. energy: -0.725 local terms energy: -207.365924 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -617.784989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.784989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.072002 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -165.206 Base-Backbone interact. energy: 0.450 local terms energy: -203.478597 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -57.724 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -608.302820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.302820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.899539 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -174.332 Base-Backbone interact. energy: 0.280 local terms energy: -200.246186 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 1.597 (S_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: -580.128437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.128437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.368806 (E_RNA) where: Base-Base interactions energy: -394.100 where: short stacking energy: -184.359 Base-Backbone interact. energy: 0.470 local terms energy: -188.739072 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -53.863 Dist. restrs. and SS energy: 2.240 (S_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: 149 Temperature: 1.150000 Total energy: -565.169321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.169321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621265 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -181.138 Base-Backbone interact. energy: 0.536 local terms energy: -170.228431 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -534.803857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.803857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.113222 (E_RNA) where: Base-Base interactions energy: -357.914 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.161 local terms energy: -177.038157 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -547.630611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.630611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917057 (E_RNA) where: Base-Base interactions energy: -370.057 where: short stacking energy: -166.460 Base-Backbone interact. energy: 0.415 local terms energy: -180.275024 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -508.290665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.290665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.836944 (E_RNA) where: Base-Base interactions energy: -345.450 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.716 local terms energy: -163.671280 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 1.546 (S_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: 149 Temperature: 1.350000 Total energy: -421.414147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.414147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.709821 (E_RNA) where: Base-Base interactions energy: -278.596 where: short stacking energy: -108.115 Base-Backbone interact. energy: 0.456 local terms energy: -146.569526 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -658.618555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.618555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.537934 (E_RNA) where: Base-Base interactions energy: -447.668 where: short stacking energy: -194.603 Base-Backbone interact. energy: 0.437 local terms energy: -214.307601 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: 2.919 (S_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: 150 Temperature: 0.950000 Total energy: -634.890404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.890404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.460827 (E_RNA) where: Base-Base interactions energy: -439.985 where: short stacking energy: -195.896 Base-Backbone interact. energy: 1.064 local terms energy: -198.539497 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -55.552 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -611.074286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.074286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.497971 (E_RNA) where: Base-Base interactions energy: -420.488 where: short stacking energy: -188.529 Base-Backbone interact. energy: 1.101 local terms energy: -193.111416 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -598.403167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.403167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896819 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -185.235 Base-Backbone interact. energy: -0.209 local terms energy: -202.418639 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -57.000 Dist. restrs. and SS energy: 2.494 (S_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: 150 Temperature: 1.100000 Total energy: -574.770896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.770896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.058627 (E_RNA) where: Base-Base interactions energy: -388.616 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.192 local terms energy: -188.251062 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: 2.288 (S_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: 150 Temperature: 1.150000 Total energy: -582.323254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.323254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.103600 (E_RNA) where: Base-Base interactions energy: -388.649 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.821 local terms energy: -194.633416 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 1.780 (S_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: 150 Temperature: 1.200000 Total energy: -540.554869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.940459 (E_RNA) where: Base-Base interactions energy: -384.349 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.903 local terms energy: -157.687855 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 2.386 (S_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: 150 Temperature: 1.250000 Total energy: -516.111612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.111612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.872988 (E_RNA) where: Base-Base interactions energy: -341.448 where: short stacking energy: -141.564 Base-Backbone interact. energy: -1.390 local terms energy: -174.035378 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -510.318873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.318873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.187584 (E_RNA) where: Base-Base interactions energy: -351.270 where: short stacking energy: -148.596 Base-Backbone interact. energy: -0.140 local terms energy: -160.777953 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 1.869 (S_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: 150 Temperature: 1.350000 Total energy: -462.789956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.789956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.631736 (E_RNA) where: Base-Base interactions energy: -314.036 where: short stacking energy: -122.736 Base-Backbone interact. energy: 0.444 local terms energy: -152.039198 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -666.943289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.943289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.133285 (E_RNA) where: Base-Base interactions energy: -447.134 where: short stacking energy: -207.269 Base-Backbone interact. energy: -0.970 local terms energy: -221.028902 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: 2.190 (S_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: 151 Temperature: 0.950000 Total energy: -647.783509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.783509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.097106 (E_RNA) where: Base-Base interactions energy: -447.879 where: short stacking energy: -195.617 Base-Backbone interact. energy: -0.595 local terms energy: -201.623566 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -622.863701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.863701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.994355 (E_RNA) where: Base-Base interactions energy: -422.565 where: short stacking energy: -192.114 Base-Backbone interact. energy: -0.400 local terms energy: -202.029820 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -59.533 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -605.236316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.113544 (E_RNA) where: Base-Base interactions energy: -402.258 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.530 local terms energy: -205.324958 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 2.877 (S_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: 151 Temperature: 1.100000 Total energy: -574.373016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.373016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.901339 (E_RNA) where: Base-Base interactions energy: -371.926 where: short stacking energy: -166.538 Base-Backbone interact. energy: 0.137 local terms energy: -203.112342 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.528 (S_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: 151 Temperature: 1.150000 Total energy: -590.205565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.205565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.833233 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -183.983 Base-Backbone interact. energy: -0.716 local terms energy: -176.987150 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: 1.628 (S_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: 151 Temperature: 1.200000 Total energy: -564.411755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.411755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.467833 (E_RNA) where: Base-Base interactions energy: -381.818 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.069 local terms energy: -184.580090 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -53.956 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -507.943910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.943910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.410337 (E_RNA) where: Base-Base interactions energy: -347.331 where: short stacking energy: -129.432 Base-Backbone interact. energy: -0.298 local terms energy: -161.781363 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 1.466 (S_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: 151 Temperature: 1.300000 Total energy: -511.166975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.166975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.771527 (E_RNA) where: Base-Base interactions energy: -342.079 where: short stacking energy: -151.492 Base-Backbone interact. energy: 3.368 local terms energy: -174.061184 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 1.605 (S_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: 151 Temperature: 1.350000 Total energy: -448.605395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.605395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.958884 (E_RNA) where: Base-Base interactions energy: -304.717 where: short stacking energy: -136.101 Base-Backbone interact. energy: 1.862 local terms energy: -149.104419 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -656.097937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.097937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.032846 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -198.408 Base-Backbone interact. energy: -0.757 local terms energy: -216.018671 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 1.935 (S_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: 152 Temperature: 0.950000 Total energy: -623.877130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.877130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.024217 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -188.746 Base-Backbone interact. energy: -0.237 local terms energy: -200.381396 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -60.816 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -624.352398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.352398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.886019 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -187.562 Base-Backbone interact. energy: -0.176 local terms energy: -208.760657 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -612.972335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.972335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.346537 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -190.347 Base-Backbone interact. energy: -1.694 local terms energy: -197.969344 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 1.374 (S_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: 152 Temperature: 1.100000 Total energy: -593.075903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.976752 (E_RNA) where: Base-Base interactions energy: -393.904 where: short stacking energy: -176.586 Base-Backbone interact. energy: -0.120 local terms energy: -200.952982 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 1.901 (S_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: 152 Temperature: 1.150000 Total energy: -581.208622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664584 (E_RNA) where: Base-Base interactions energy: -395.459 where: short stacking energy: -173.120 Base-Backbone interact. energy: 0.071 local terms energy: -188.276735 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: 2.456 (S_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: 152 Temperature: 1.200000 Total energy: -540.178072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.178072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.551737 (E_RNA) where: Base-Base interactions energy: -363.028 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.168 local terms energy: -179.356200 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -550.103147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.103147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.110487 (E_RNA) where: Base-Base interactions energy: -369.781 where: short stacking energy: -157.713 Base-Backbone interact. energy: 0.172 local terms energy: -182.502090 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 2.007 (S_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: 152 Temperature: 1.300000 Total energy: -489.214388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.214388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.516489 (E_RNA) where: Base-Base interactions energy: -330.331 where: short stacking energy: -139.249 Base-Backbone interact. energy: -1.036 local terms energy: -158.150381 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.302 (S_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: 152 Temperature: 1.350000 Total energy: -423.258879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.258879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.540977 (E_RNA) where: Base-Base interactions energy: -267.722 where: short stacking energy: -104.876 Base-Backbone interact. energy: 0.099 local terms energy: -157.918028 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -649.246931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.246931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.606352 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -193.072 Base-Backbone interact. energy: -0.558 local terms energy: -212.150561 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: 0.359 (S_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: 153 Temperature: 0.950000 Total energy: -645.815456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.815456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.057956 (E_RNA) where: Base-Base interactions energy: -435.779 where: short stacking energy: -192.907 Base-Backbone interact. energy: -0.533 local terms energy: -211.746384 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -64.518 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -622.130037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.130037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.577941 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -190.384 Base-Backbone interact. energy: -0.777 local terms energy: -191.213256 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -613.606000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.606000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.866570 (E_RNA) where: Base-Base interactions energy: -421.061 where: short stacking energy: -178.574 Base-Backbone interact. energy: 2.792 local terms energy: -198.597925 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: 3.261 (S_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: 153 Temperature: 1.100000 Total energy: -571.242007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.567842 (E_RNA) where: Base-Base interactions energy: -378.684 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.352 local terms energy: -194.531636 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -54.526 Dist. restrs. and SS energy: 2.326 (S_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: 153 Temperature: 1.150000 Total energy: -593.602756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.602756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.324778 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -183.658 Base-Backbone interact. energy: -0.565 local terms energy: -191.786210 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: 1.722 (S_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: 153 Temperature: 1.200000 Total energy: -544.227091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.227091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.076797 (E_RNA) where: Base-Base interactions energy: -369.158 where: short stacking energy: -154.153 Base-Backbone interact. energy: 3.100 local terms energy: -179.018415 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -555.104712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.104712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.524215 (E_RNA) where: Base-Base interactions energy: -376.315 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.184 local terms energy: -181.025368 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: 2.420 (S_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: 153 Temperature: 1.300000 Total energy: -503.933431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.933431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.081825 (E_RNA) where: Base-Base interactions energy: -337.432 where: short stacking energy: -131.568 Base-Backbone interact. energy: -0.465 local terms energy: -167.184345 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 1.148 (S_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: 153 Temperature: 1.350000 Total energy: -450.059304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.059304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.655731 (E_RNA) where: Base-Base interactions energy: -313.692 where: short stacking energy: -134.172 Base-Backbone interact. energy: -1.203 local terms energy: -139.761142 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -658.017927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.017927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.526546 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -191.154 Base-Backbone interact. energy: -0.022 local terms energy: -229.677321 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -59.356 Dist. restrs. and SS energy: 1.509 (S_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: 154 Temperature: 0.950000 Total energy: -637.103368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.103368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.776438 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -200.553 Base-Backbone interact. energy: -0.112 local terms energy: -198.560211 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -624.850412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.850412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.263486 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -174.682 Base-Backbone interact. energy: -0.071 local terms energy: -197.129190 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -609.169986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.169986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.867407 (E_RNA) where: Base-Base interactions energy: -420.070 where: short stacking energy: -186.554 Base-Backbone interact. energy: -0.007 local terms energy: -190.790488 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 1.697 (S_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: 154 Temperature: 1.100000 Total energy: -599.586117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.586117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.872160 (E_RNA) where: Base-Base interactions energy: -400.093 where: short stacking energy: -181.836 Base-Backbone interact. energy: -1.216 local terms energy: -200.563554 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: 2.286 (S_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: -534.584413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.584413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.196748 (E_RNA) where: Base-Base interactions energy: -354.796 where: short stacking energy: -149.235 Base-Backbone interact. energy: -1.012 local terms energy: -179.389301 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -568.232143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.232143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.070977 (E_RNA) where: Base-Base interactions energy: -390.682 where: short stacking energy: -171.903 Base-Backbone interact. energy: 0.273 local terms energy: -179.661895 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -533.577766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.577766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.524544 (E_RNA) where: Base-Base interactions energy: -374.413 where: short stacking energy: -151.014 Base-Backbone interact. energy: 0.378 local terms energy: -161.490196 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 1.947 (S_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: 154 Temperature: 1.300000 Total energy: -461.700713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.700713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.382707 (E_RNA) where: Base-Base interactions energy: -312.062 where: short stacking energy: -137.085 Base-Backbone interact. energy: -1.371 local terms energy: -148.950161 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -510.577473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.577473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.061732 (E_RNA) where: Base-Base interactions energy: -352.404 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.884 local terms energy: -158.774091 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -658.593628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.593628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.333355 (E_RNA) where: Base-Base interactions energy: -444.730 where: short stacking energy: -198.116 Base-Backbone interact. energy: -0.046 local terms energy: -214.556768 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -635.065786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.065786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.569314 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -189.949 Base-Backbone interact. energy: -0.970 local terms energy: -204.828349 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -61.288 Dist. restrs. and SS energy: 1.504 (S_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: -624.025126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.025126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.444865 (E_RNA) where: Base-Base interactions energy: -418.410 where: short stacking energy: -187.953 Base-Backbone interact. energy: -0.623 local terms energy: -207.411216 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -60.670 Dist. restrs. and SS energy: 2.420 (S_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: 155 Temperature: 1.050000 Total energy: -608.158875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.158875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.982503 (E_RNA) where: Base-Base interactions energy: -407.262 where: short stacking energy: -179.533 Base-Backbone interact. energy: -0.048 local terms energy: -202.672033 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -585.898609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.898609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896846 (E_RNA) where: Base-Base interactions energy: -394.600 where: short stacking energy: -171.747 Base-Backbone interact. energy: 3.084 local terms energy: -196.380597 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -573.589630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.194265 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.702 local terms energy: -188.481671 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -55.995 Dist. restrs. and SS energy: 2.605 (S_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: 155 Temperature: 1.200000 Total energy: -527.322312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.322312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.480009 (E_RNA) where: Base-Base interactions energy: -353.567 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.982 local terms energy: -173.931185 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -543.122241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.122241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.266538 (E_RNA) where: Base-Base interactions energy: -356.163 where: short stacking energy: -154.908 Base-Backbone interact. energy: 0.364 local terms energy: -189.467266 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 2.144 (S_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: 155 Temperature: 1.300000 Total energy: -508.074366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.074366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.822082 (E_RNA) where: Base-Base interactions energy: -347.779 where: short stacking energy: -150.735 Base-Backbone interact. energy: 0.894 local terms energy: -162.937277 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -470.220647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.220647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.205120 (E_RNA) where: Base-Base interactions energy: -319.026 where: short stacking energy: -138.128 Base-Backbone interact. energy: -1.596 local terms energy: -150.583489 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -655.626235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.626235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.119633 (E_RNA) where: Base-Base interactions energy: -450.927 where: short stacking energy: -202.794 Base-Backbone interact. energy: -0.499 local terms energy: -204.693429 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -637.064831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.064831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.335339 (E_RNA) where: Base-Base interactions energy: -422.131 where: short stacking energy: -196.076 Base-Backbone interact. energy: -0.466 local terms energy: -216.738120 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -622.734255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.734255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.085473 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -189.886 Base-Backbone interact. energy: -0.272 local terms energy: -203.177176 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -56.284 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -614.708642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.708642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.712378 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -181.705 Base-Backbone interact. energy: -0.055 local terms energy: -198.946035 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -573.157657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.157657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048375 (E_RNA) where: Base-Base interactions energy: -390.848 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.393 local terms energy: -183.806762 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -573.570242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.570242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.744972 (E_RNA) where: Base-Base interactions energy: -399.283 where: short stacking energy: -185.444 Base-Backbone interact. energy: 0.061 local terms energy: -177.523221 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 3.175 (S_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: 156 Temperature: 1.200000 Total energy: -544.656878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.656878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637880 (E_RNA) where: Base-Base interactions energy: -368.480 where: short stacking energy: -144.628 Base-Backbone interact. energy: 0.937 local terms energy: -179.094695 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 1.981 (S_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: 156 Temperature: 1.250000 Total energy: -538.795823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.795823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.850723 (E_RNA) where: Base-Base interactions energy: -367.399 where: short stacking energy: -153.676 Base-Backbone interact. energy: 0.034 local terms energy: -173.485493 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -457.008199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.008199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.069230 (E_RNA) where: Base-Base interactions energy: -293.654 where: short stacking energy: -132.689 Base-Backbone interact. energy: 1.188 local terms energy: -167.603020 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 3.061 (S_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: 156 Temperature: 1.350000 Total energy: -455.619749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.619749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.133241 (E_RNA) where: Base-Base interactions energy: -319.328 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.274 local terms energy: -138.531191 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -661.350379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.350379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.298896 (E_RNA) where: Base-Base interactions energy: -447.258 where: short stacking energy: -204.517 Base-Backbone interact. energy: -1.463 local terms energy: -214.577870 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -640.063695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.063695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.053249 (E_RNA) where: Base-Base interactions energy: -436.235 where: short stacking energy: -195.270 Base-Backbone interact. energy: -0.297 local terms energy: -205.522025 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -58.524 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -611.377344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.377344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.083586 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -180.446 Base-Backbone interact. energy: -0.031 local terms energy: -199.748469 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -598.686228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.686228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742712 (E_RNA) where: Base-Base interactions energy: -416.306 where: short stacking energy: -179.630 Base-Backbone interact. energy: -0.196 local terms energy: -185.240180 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -583.279648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501838 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -177.741 Base-Backbone interact. energy: -0.309 local terms energy: -174.949668 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 1.222 (S_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: 157 Temperature: 1.150000 Total energy: -565.401097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.401097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605931 (E_RNA) where: Base-Base interactions energy: -376.648 where: short stacking energy: -170.172 Base-Backbone interact. energy: 0.041 local terms energy: -189.998687 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -554.775854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.775854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.485505 (E_RNA) where: Base-Base interactions energy: -377.796 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.356 local terms energy: -179.333420 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -513.789054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.789054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.226872 (E_RNA) where: Base-Base interactions energy: -322.554 where: short stacking energy: -140.117 Base-Backbone interact. energy: -1.620 local terms energy: -193.052572 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -498.935194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.935194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.556623 (E_RNA) where: Base-Base interactions energy: -327.428 where: short stacking energy: -127.031 Base-Backbone interact. energy: -0.448 local terms energy: -173.681095 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 2.621 (S_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: 157 Temperature: 1.350000 Total energy: -447.113371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.113371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.062756 (E_RNA) where: Base-Base interactions energy: -307.217 where: short stacking energy: -119.936 Base-Backbone interact. energy: -1.415 local terms energy: -143.431622 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -659.176718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.176718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.349917 (E_RNA) where: Base-Base interactions energy: -444.651 where: short stacking energy: -203.293 Base-Backbone interact. energy: -0.012 local terms energy: -216.687588 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -638.766209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.766209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.294422 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -187.413 Base-Backbone interact. energy: -0.085 local terms energy: -205.729676 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -58.554 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -601.270338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.270338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979246 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -185.417 Base-Backbone interact. energy: -0.957 local terms energy: -182.108825 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -61.251 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -589.042162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.991756 (E_RNA) where: Base-Base interactions energy: -396.363 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.066 local terms energy: -194.563443 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -584.136634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.805234 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.564 local terms energy: -192.969795 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 1.669 (S_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: 158 Temperature: 1.150000 Total energy: -574.746248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.746248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518313 (E_RNA) where: Base-Base interactions energy: -377.669 where: short stacking energy: -170.426 Base-Backbone interact. energy: 0.670 local terms energy: -200.519379 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -57.668 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -588.403493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.403493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025024 (E_RNA) where: Base-Base interactions energy: -402.037 where: short stacking energy: -179.903 Base-Backbone interact. energy: 1.138 local terms energy: -189.126142 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -522.704160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.704160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.290127 (E_RNA) where: Base-Base interactions energy: -348.610 where: short stacking energy: -145.532 Base-Backbone interact. energy: 0.019 local terms energy: -175.698663 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 1.586 (S_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: 158 Temperature: 1.300000 Total energy: -509.871614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.871614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.603047 (E_RNA) where: Base-Base interactions energy: -345.147 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.863 local terms energy: -167.592530 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 3.731 (S_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: 158 Temperature: 1.350000 Total energy: -408.078666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.078666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.598694 (E_RNA) where: Base-Base interactions energy: -253.473 where: short stacking energy: -99.576 Base-Backbone interact. energy: -1.836 local terms energy: -156.290421 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -661.657914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.657914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.934248 (E_RNA) where: Base-Base interactions energy: -450.118 where: short stacking energy: -194.308 Base-Backbone interact. energy: -0.367 local terms energy: -212.449732 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -58.485 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -625.217863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.217863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.194952 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -185.553 Base-Backbone interact. energy: -0.433 local terms energy: -193.201804 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -612.165253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.165253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.565699 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -187.161 Base-Backbone interact. energy: -0.004 local terms energy: -193.938723 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 2.400 (S_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: 159 Temperature: 1.050000 Total energy: -583.561631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.561631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618840 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -183.112 Base-Backbone interact. energy: 0.250 local terms energy: -180.766877 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -574.672450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.672450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468830 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -173.201 Base-Backbone interact. energy: -1.725 local terms energy: -162.561968 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. 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: -588.195159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.195159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.645276 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -180.687 Base-Backbone interact. energy: -0.480 local terms energy: -195.390402 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: 1.450 (S_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: 159 Temperature: 1.200000 Total energy: -549.974143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.974143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.432098 (E_RNA) where: Base-Base interactions energy: -378.166 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.421 local terms energy: -172.845173 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 1.458 (S_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: 159 Temperature: 1.250000 Total energy: -494.551438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.551438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.749654 (E_RNA) where: Base-Base interactions energy: -354.556 where: short stacking energy: -151.436 Base-Backbone interact. energy: -1.029 local terms energy: -141.164532 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -499.557498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.557498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.973710 (E_RNA) where: Base-Base interactions energy: -324.655 where: short stacking energy: -147.234 Base-Backbone interact. energy: -0.279 local terms energy: -178.039406 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 3.416 (S_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: 159 Temperature: 1.350000 Total energy: -374.900966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.900966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.580452 (E_RNA) where: Base-Base interactions energy: -259.385 where: short stacking energy: -111.428 Base-Backbone interact. energy: -0.344 local terms energy: -118.850742 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -647.355588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.355588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.589864 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -190.238 Base-Backbone interact. energy: 1.109 local terms energy: -221.920643 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -632.175599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.175599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.096411 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -190.334 Base-Backbone interact. energy: 0.475 local terms energy: -204.713602 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -629.448822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.448822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.691592 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -186.139 Base-Backbone interact. energy: -0.308 local terms energy: -211.682629 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -62.653 Dist. restrs. and SS energy: 3.243 (S_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: 160 Temperature: 1.050000 Total energy: -594.900377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.900377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933864 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -177.574 Base-Backbone interact. energy: 1.760 local terms energy: -200.440654 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -594.495814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.495814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313461 (E_RNA) where: Base-Base interactions energy: -404.066 where: short stacking energy: -169.806 Base-Backbone interact. energy: -1.427 local terms energy: -190.820715 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. 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: -572.969428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.969428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294794 (E_RNA) where: Base-Base interactions energy: -386.845 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.599 local terms energy: -187.850193 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 2.325 (S_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: 160 Temperature: 1.200000 Total energy: -558.910569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.910569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.160494 (E_RNA) where: Base-Base interactions energy: -386.785 where: short stacking energy: -158.741 Base-Backbone interact. energy: 0.842 local terms energy: -175.217474 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 2.250 (S_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: 160 Temperature: 1.250000 Total energy: -523.619334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.619334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.704209 (E_RNA) where: Base-Base interactions energy: -345.868 where: short stacking energy: -161.824 Base-Backbone interact. energy: 0.239 local terms energy: -181.075084 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -491.464546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.464546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.817761 (E_RNA) where: Base-Base interactions energy: -336.027 where: short stacking energy: -143.559 Base-Backbone interact. energy: -0.113 local terms energy: -155.677543 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.353 (S_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: 160 Temperature: 1.350000 Total energy: -395.361330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.361330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.616069 (E_RNA) where: Base-Base interactions energy: -256.974 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.710 local terms energy: -139.932217 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -662.325781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.325781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.694420 (E_RNA) where: Base-Base interactions energy: -444.940 where: short stacking energy: -206.875 Base-Backbone interact. energy: -0.256 local terms energy: -219.498335 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -62.458 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -634.539506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.539506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.520294 (E_RNA) where: Base-Base interactions energy: -423.105 where: short stacking energy: -189.874 Base-Backbone interact. energy: -0.887 local terms energy: -212.528874 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -61.395 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -616.253162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.253162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.836102 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -194.993 Base-Backbone interact. energy: -0.384 local terms energy: -194.185880 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -593.351092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.396713 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -170.850 Base-Backbone interact. energy: -1.575 local terms energy: -193.916834 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -595.527754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.527754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434402 (E_RNA) where: Base-Base interactions energy: -392.148 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.817 local terms energy: -205.469721 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. 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: -570.837448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.837448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.656932 (E_RNA) where: Base-Base interactions energy: -381.493 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.294 local terms energy: -191.869988 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -53.226 Dist. restrs. and SS energy: 2.819 (S_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: 161 Temperature: 1.200000 Total energy: -531.866084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.866084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.802463 (E_RNA) where: Base-Base interactions energy: -364.468 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.313 local terms energy: -171.021434 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 3.936 (S_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: 161 Temperature: 1.250000 Total energy: -514.582391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.582391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.896030 (E_RNA) where: Base-Base interactions energy: -343.187 where: short stacking energy: -143.032 Base-Backbone interact. energy: -0.913 local terms energy: -171.795496 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -501.433706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.433706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.248776 (E_RNA) where: Base-Base interactions energy: -339.172 where: short stacking energy: -148.048 Base-Backbone interact. energy: -0.182 local terms energy: -162.894962 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.815 (S_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: 161 Temperature: 1.350000 Total energy: -440.979172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.979172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.332478 (E_RNA) where: Base-Base interactions energy: -317.515 where: short stacking energy: -129.407 Base-Backbone interact. energy: -0.327 local terms energy: -125.490819 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -654.467011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.467011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.450905 (E_RNA) where: Base-Base interactions energy: -447.210 where: short stacking energy: -190.239 Base-Backbone interact. energy: -0.716 local terms energy: -208.524424 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -617.793480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.793480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.419308 (E_RNA) where: Base-Base interactions energy: -422.942 where: short stacking energy: -192.597 Base-Backbone interact. energy: -0.889 local terms energy: -196.587805 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -604.128033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.128033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.139287 (E_RNA) where: Base-Base interactions energy: -396.791 where: short stacking energy: -166.479 Base-Backbone interact. energy: -1.613 local terms energy: -208.734907 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -56.425 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. 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: -620.566091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.566091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.418379 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -183.806 Base-Backbone interact. energy: -1.326 local terms energy: -204.090472 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -583.739622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080241 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -164.924 Base-Backbone interact. energy: 0.168 local terms energy: -186.475720 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -583.577579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.577579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.835147 (E_RNA) where: Base-Base interactions energy: -398.117 where: short stacking energy: -176.933 Base-Backbone interact. energy: -1.387 local terms energy: -184.331059 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.258 (S_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: 162 Temperature: 1.200000 Total energy: -522.610324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.610324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.358772 (E_RNA) where: Base-Base interactions energy: -361.810 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.265 local terms energy: -162.283786 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 1.748 (S_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: 162 Temperature: 1.250000 Total energy: -519.121609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.121609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.990134 (E_RNA) where: Base-Base interactions energy: -352.973 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.934 local terms energy: -166.083048 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -496.112869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.112869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.810567 (E_RNA) where: Base-Base interactions energy: -326.189 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.992 local terms energy: -171.630334 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 2.698 (S_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: 162 Temperature: 1.350000 Total energy: -422.889414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.889414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.763390 (E_RNA) where: Base-Base interactions energy: -271.151 where: short stacking energy: -120.897 Base-Backbone interact. energy: 0.114 local terms energy: -157.726494 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -659.664711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.664711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.118911 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -205.557 Base-Backbone interact. energy: -0.002 local terms energy: -215.339153 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -67.536 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -627.912567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.912567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.914626 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -193.369 Base-Backbone interact. energy: -0.101 local terms energy: -204.171013 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -602.759976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.759976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431630 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -179.578 Base-Backbone interact. energy: -1.046 local terms energy: -197.080482 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. 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: -624.101675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.101675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.026139 (E_RNA) where: Base-Base interactions energy: -434.562 where: short stacking energy: -197.251 Base-Backbone interact. energy: 2.565 local terms energy: -193.029793 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -581.857245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.857245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914826 (E_RNA) where: Base-Base interactions energy: -385.734 where: short stacking energy: -170.540 Base-Backbone interact. energy: -1.152 local terms energy: -197.029199 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -591.938065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.938065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854376 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.705 local terms energy: -179.702893 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 0.916 (S_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: 163 Temperature: 1.200000 Total energy: -542.993453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.993453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.728114 (E_RNA) where: Base-Base interactions energy: -357.503 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.888 local terms energy: -186.337094 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -522.792365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.792365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.424753 (E_RNA) where: Base-Base interactions energy: -356.535 where: short stacking energy: -148.122 Base-Backbone interact. energy: 1.244 local terms energy: -168.133171 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.632 (S_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: 163 Temperature: 1.300000 Total energy: -466.394610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.394610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.605847 (E_RNA) where: Base-Base interactions energy: -309.408 where: short stacking energy: -139.192 Base-Backbone interact. energy: -0.409 local terms energy: -162.788746 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 6.211 (S_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: 163 Temperature: 1.350000 Total energy: -430.080266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.080266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.955302 (E_RNA) where: Base-Base interactions energy: -270.273 where: short stacking energy: -95.151 Base-Backbone interact. energy: -0.263 local terms energy: -160.419734 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -650.630706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.630706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.334758 (E_RNA) where: Base-Base interactions energy: -442.927 where: short stacking energy: -200.065 Base-Backbone interact. energy: -0.073 local terms energy: -210.334319 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -63.831 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -638.112793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.112793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.749618 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -196.428 Base-Backbone interact. energy: 0.501 local terms energy: -209.504968 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: 2.637 (S_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: -627.996575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.996575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.128506 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -198.648 Base-Backbone interact. energy: -0.015 local terms energy: -197.281586 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -61.962 Dist. restrs. and SS energy: 1.132 (S_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: 164 Temperature: 1.050000 Total energy: -601.944715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.944715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.929416 (E_RNA) where: Base-Base interactions energy: -400.005 where: short stacking energy: -179.037 Base-Backbone interact. energy: -0.724 local terms energy: -203.200225 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -589.678514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.678514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.451599 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -176.920 Base-Backbone interact. energy: -0.118 local terms energy: -189.649849 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -581.120701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.120701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.233193 (E_RNA) where: Base-Base interactions energy: -385.490 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.998 local terms energy: -197.745618 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -53.659 Dist. restrs. and SS energy: 3.112 (S_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: 164 Temperature: 1.200000 Total energy: -544.626081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.626081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.875667 (E_RNA) where: Base-Base interactions energy: -378.318 where: short stacking energy: -155.245 Base-Backbone interact. energy: 1.383 local terms energy: -169.940973 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 2.250 (S_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: 164 Temperature: 1.250000 Total energy: -533.344002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.344002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.300121 (E_RNA) where: Base-Base interactions energy: -354.237 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.451 local terms energy: -180.612019 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 1.956 (S_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: 164 Temperature: 1.300000 Total energy: -428.600682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.600682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.290923 (E_RNA) where: Base-Base interactions energy: -297.672 where: short stacking energy: -113.077 Base-Backbone interact. energy: 1.075 local terms energy: -132.693478 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.690 (S_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: 164 Temperature: 1.350000 Total energy: -422.975330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.975330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.208471 (E_RNA) where: Base-Base interactions energy: -295.525 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.457 local terms energy: -128.226289 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -650.154209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.154209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.123379 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -210.002 Base-Backbone interact. energy: -0.877 local terms energy: -212.331113 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -60.445 Dist. restrs. and SS energy: 1.969 (S_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: 165 Temperature: 0.950000 Total energy: -650.222949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.222949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.259741 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -191.989 Base-Backbone interact. energy: -0.368 local terms energy: -215.722848 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -625.077284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.077284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.777945 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -186.074 Base-Backbone interact. energy: -0.838 local terms energy: -199.632920 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -61.332 Dist. restrs. and SS energy: 1.701 (S_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: 165 Temperature: 1.050000 Total energy: -619.684124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.684124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.090721 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -181.692 Base-Backbone interact. energy: -0.834 local terms energy: -208.658715 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -58.867 Dist. restrs. and SS energy: 1.407 (S_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: 165 Temperature: 1.100000 Total energy: -566.607112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.607112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.410354 (E_RNA) where: Base-Base interactions energy: -379.739 where: short stacking energy: -164.294 Base-Backbone interact. energy: 0.830 local terms energy: -190.500835 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 2.803 (S_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: -582.175004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.175004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166840 (E_RNA) where: Base-Base interactions energy: -390.146 where: short stacking energy: -175.543 Base-Backbone interact. energy: 1.091 local terms energy: -195.112033 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -551.524126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.524126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924622 (E_RNA) where: Base-Base interactions energy: -377.860 where: short stacking energy: -164.158 Base-Backbone interact. energy: 0.498 local terms energy: -175.562547 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 1.400 (S_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: 165 Temperature: 1.250000 Total energy: -521.527320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.527320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.327377 (E_RNA) where: Base-Base interactions energy: -357.429 where: short stacking energy: -155.244 Base-Backbone interact. energy: 1.539 local terms energy: -168.436883 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 2.800 (S_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: 165 Temperature: 1.300000 Total energy: -393.386512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.386512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.189027 (E_RNA) where: Base-Base interactions energy: -243.781 where: short stacking energy: -109.939 Base-Backbone interact. energy: 1.251 local terms energy: -155.658937 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 4.803 (S_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: 165 Temperature: 1.350000 Total energy: -420.874585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.874585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.382866 (E_RNA) where: Base-Base interactions energy: -278.197 where: short stacking energy: -114.755 Base-Backbone interact. energy: 4.138 local terms energy: -148.323804 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -657.600521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.600521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.762754 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -199.606 Base-Backbone interact. energy: -1.792 local terms energy: -225.913485 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 2.162 (S_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: 166 Temperature: 0.950000 Total energy: -648.265355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.265355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.985052 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -203.135 Base-Backbone interact. energy: -0.497 local terms energy: -206.107358 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -620.787696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.787696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.995171 (E_RNA) where: Base-Base interactions energy: -418.292 where: short stacking energy: -189.708 Base-Backbone interact. energy: -0.043 local terms energy: -204.660248 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: 2.207 (S_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: 166 Temperature: 1.050000 Total energy: -597.003872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.003872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.445113 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.957 local terms energy: -192.546192 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 2.441 (S_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: 166 Temperature: 1.100000 Total energy: -575.007352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.698489 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.325 local terms energy: -191.067807 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 2.691 (S_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: -573.976833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.976833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.610798 (E_RNA) where: Base-Base interactions energy: -384.876 where: short stacking energy: -167.142 Base-Backbone interact. energy: 0.815 local terms energy: -190.549762 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -565.194356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.194356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.849843 (E_RNA) where: Base-Base interactions energy: -386.655 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.332 local terms energy: -179.863122 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 1.655 (S_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: 166 Temperature: 1.250000 Total energy: -531.478337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.478337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.554549 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.201 local terms energy: -155.103580 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 3.076 (S_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: 166 Temperature: 1.300000 Total energy: -447.093044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.093044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.683755 (E_RNA) where: Base-Base interactions energy: -297.940 where: short stacking energy: -116.137 Base-Backbone interact. energy: 0.371 local terms energy: -151.114822 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 1.591 (S_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: 166 Temperature: 1.350000 Total energy: -407.454045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.454045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.681174 (E_RNA) where: Base-Base interactions energy: -267.340 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.991 local terms energy: -140.350728 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -660.180185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.180185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.593013 (E_RNA) where: Base-Base interactions energy: -443.019 where: short stacking energy: -198.792 Base-Backbone interact. energy: 0.248 local terms energy: -218.822227 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: 1.413 (S_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: 167 Temperature: 0.950000 Total energy: -657.641002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.641002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.525335 (E_RNA) where: Base-Base interactions energy: -461.878 where: short stacking energy: -215.794 Base-Backbone interact. energy: 0.440 local terms energy: -198.087351 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -67.582 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -604.752471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.752471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.381790 (E_RNA) where: Base-Base interactions energy: -412.991 where: short stacking energy: -190.873 Base-Backbone interact. energy: 0.007 local terms energy: -193.396934 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 1.629 (S_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: 167 Temperature: 1.050000 Total energy: -613.500279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.500279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.887573 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -182.177 Base-Backbone interact. energy: -0.986 local terms energy: -211.815871 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: 2.387 (S_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: 167 Temperature: 1.100000 Total energy: -573.637097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.637097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394373 (E_RNA) where: Base-Base interactions energy: -385.358 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.690 local terms energy: -189.347301 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -569.343131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.343131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.593863 (E_RNA) where: Base-Base interactions energy: -385.974 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.481 local terms energy: -185.138809 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -553.919695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.919695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.091436 (E_RNA) where: Base-Base interactions energy: -379.397 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.102 local terms energy: -175.593075 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 1.172 (S_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: 167 Temperature: 1.250000 Total energy: -565.735360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.735360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.891811 (E_RNA) where: Base-Base interactions energy: -387.316 where: short stacking energy: -174.990 Base-Backbone interact. energy: -0.119 local terms energy: -179.456554 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 1.156 (S_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: 167 Temperature: 1.300000 Total energy: -486.422915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.422915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.026294 (E_RNA) where: Base-Base interactions energy: -337.312 where: short stacking energy: -132.705 Base-Backbone interact. energy: -0.409 local terms energy: -150.305240 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 1.603 (S_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: 167 Temperature: 1.350000 Total energy: -424.774672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.774672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.150548 (E_RNA) where: Base-Base interactions energy: -286.219 where: short stacking energy: -113.980 Base-Backbone interact. energy: -2.266 local terms energy: -136.665287 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -665.200781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.200781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.205490 (E_RNA) where: Base-Base interactions energy: -448.872 where: short stacking energy: -207.177 Base-Backbone interact. energy: 0.182 local terms energy: -218.515180 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -62.167 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -631.566032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.566032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.575917 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -189.408 Base-Backbone interact. energy: -0.149 local terms energy: -212.905188 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -57.915 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -613.455558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.455558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.889639 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -181.557 Base-Backbone interact. energy: -1.017 local terms energy: -211.054749 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 1.434 (S_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: 168 Temperature: 1.050000 Total energy: -609.742599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.742599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.986096 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -186.591 Base-Backbone interact. energy: -0.768 local terms energy: -196.465670 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -576.036268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.130218 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.944 local terms energy: -185.255576 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -576.428276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.428276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986867 (E_RNA) where: Base-Base interactions energy: -392.356 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.434 local terms energy: -185.196259 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 1.559 (S_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: 168 Temperature: 1.200000 Total energy: -565.867203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.867203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838640 (E_RNA) where: Base-Base interactions energy: -386.936 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.695 local terms energy: -180.207393 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 1.971 (S_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: 168 Temperature: 1.250000 Total energy: -517.260367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.260367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.341916 (E_RNA) where: Base-Base interactions energy: -346.533 where: short stacking energy: -140.350 Base-Backbone interact. energy: -0.774 local terms energy: -171.034837 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 1.082 (S_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: 168 Temperature: 1.300000 Total energy: -450.009607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.009607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.082927 (E_RNA) where: Base-Base interactions energy: -307.946 where: short stacking energy: -123.595 Base-Backbone interact. energy: -0.566 local terms energy: -142.570700 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 1.073 (S_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: 168 Temperature: 1.350000 Total energy: -482.807336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.807336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.668002 (E_RNA) where: Base-Base interactions energy: -337.422 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.902 local terms energy: -145.343719 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -663.466647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.466647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.691212 (E_RNA) where: Base-Base interactions energy: -450.462 where: short stacking energy: -211.821 Base-Backbone interact. energy: -1.232 local terms energy: -213.997648 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -69.434 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -633.898892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.898892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.037284 (E_RNA) where: Base-Base interactions energy: -432.673 where: short stacking energy: -187.770 Base-Backbone interact. energy: -0.196 local terms energy: -203.167841 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -622.540701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.540701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.193965 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -201.768 Base-Backbone interact. energy: -0.618 local terms energy: -200.587976 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: 2.653 (S_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: 169 Temperature: 1.050000 Total energy: -606.275045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.275045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.707957 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -181.271 Base-Backbone interact. energy: -0.230 local terms energy: -194.680040 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -60.076 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -571.399170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216950 (E_RNA) where: Base-Base interactions energy: -385.986 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.094 local terms energy: -188.136258 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -567.646340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.646340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.297652 (E_RNA) where: Base-Base interactions energy: -373.783 where: short stacking energy: -176.539 Base-Backbone interact. energy: 0.031 local terms energy: -196.545706 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 2.651 (S_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: 169 Temperature: 1.200000 Total energy: -555.688141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.688141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.256704 (E_RNA) where: Base-Base interactions energy: -381.939 where: short stacking energy: -170.880 Base-Backbone interact. energy: 0.078 local terms energy: -175.396125 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 1.569 (S_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: 169 Temperature: 1.250000 Total energy: -506.875657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.875657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.054289 (E_RNA) where: Base-Base interactions energy: -364.675 where: short stacking energy: -146.152 Base-Backbone interact. energy: 0.176 local terms energy: -146.555905 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 4.179 (S_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: 169 Temperature: 1.300000 Total energy: -481.209092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.209092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.692628 (E_RNA) where: Base-Base interactions energy: -321.705 where: short stacking energy: -136.802 Base-Backbone interact. energy: -0.091 local terms energy: -162.896691 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 3.484 (S_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: 169 Temperature: 1.350000 Total energy: -457.608684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.608684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.025526 (E_RNA) where: Base-Base interactions energy: -311.451 where: short stacking energy: -144.221 Base-Backbone interact. energy: 0.218 local terms energy: -150.792582 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -651.307512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.307512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.270619 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -203.219 Base-Backbone interact. energy: -0.757 local terms energy: -219.603665 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: 2.963 (S_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: 170 Temperature: 0.950000 Total energy: -641.883077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.883077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.330104 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -196.403 Base-Backbone interact. energy: -0.078 local terms energy: -205.889900 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -646.459151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.459151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.624302 (E_RNA) where: Base-Base interactions energy: -443.251 where: short stacking energy: -201.930 Base-Backbone interact. energy: -0.376 local terms energy: -204.998103 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -65.902 Dist. restrs. and SS energy: 2.165 (S_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: 170 Temperature: 1.050000 Total energy: -604.049219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.049219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567162 (E_RNA) where: Base-Base interactions energy: -409.318 where: short stacking energy: -185.329 Base-Backbone interact. energy: 1.086 local terms energy: -198.334984 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -573.185533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.490100 (E_RNA) where: Base-Base interactions energy: -402.817 where: short stacking energy: -170.351 Base-Backbone interact. energy: 3.877 local terms energy: -175.550335 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. 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: -569.558659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.558659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.296769 (E_RNA) where: Base-Base interactions energy: -379.375 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.814 local terms energy: -191.107691 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -560.875131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.875131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904873 (E_RNA) where: Base-Base interactions energy: -382.085 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.681 local terms energy: -180.139034 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -488.317491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.317491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.393257 (E_RNA) where: Base-Base interactions energy: -332.448 where: short stacking energy: -124.064 Base-Backbone interact. energy: -2.640 local terms energy: -154.305346 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 1.076 (S_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: 170 Temperature: 1.300000 Total energy: -477.481071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.481071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.362450 (E_RNA) where: Base-Base interactions energy: -326.936 where: short stacking energy: -149.281 Base-Backbone interact. energy: 4.975 local terms energy: -162.402039 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 6.881 (S_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: 170 Temperature: 1.350000 Total energy: -490.941748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.941748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.852360 (E_RNA) where: Base-Base interactions energy: -325.786 where: short stacking energy: -130.501 Base-Backbone interact. energy: -0.374 local terms energy: -166.692844 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -641.491759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.491759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.501653 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -197.852 Base-Backbone interact. energy: -0.463 local terms energy: -210.664643 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -620.513115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.513115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.367432 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -190.357 Base-Backbone interact. energy: -0.234 local terms energy: -200.371986 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 1.854 (S_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: 171 Temperature: 1.000000 Total energy: -632.128073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.128073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.135966 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -190.471 Base-Backbone interact. energy: -0.070 local terms energy: -208.095425 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -61.526 Dist. restrs. and SS energy: 2.008 (S_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: 171 Temperature: 1.050000 Total energy: -607.846688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.846688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.913217 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -177.957 Base-Backbone interact. energy: -0.811 local terms energy: -194.213568 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -587.646428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.646428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.688561 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -171.614 Base-Backbone interact. energy: 0.723 local terms energy: -179.589797 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -569.295467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.295467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.075488 (E_RNA) where: Base-Base interactions energy: -380.891 where: short stacking energy: -169.998 Base-Backbone interact. energy: 0.831 local terms energy: -191.015616 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 1.780 (S_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: 171 Temperature: 1.200000 Total energy: -552.664836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.664836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.881899 (E_RNA) where: Base-Base interactions energy: -379.032 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.339 local terms energy: -174.511052 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -516.954864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.954864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.495038 (E_RNA) where: Base-Base interactions energy: -341.335 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.588 local terms energy: -177.572244 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 2.540 (S_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: 171 Temperature: 1.300000 Total energy: -483.133119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.133119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.024919 (E_RNA) where: Base-Base interactions energy: -339.078 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.981 local terms energy: -145.966346 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 2.892 (S_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: 171 Temperature: 1.350000 Total energy: -528.275208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.275208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.164794 (E_RNA) where: Base-Base interactions energy: -354.327 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.096 local terms energy: -179.741867 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -663.262912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.262912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.339110 (E_RNA) where: Base-Base interactions energy: -453.215 where: short stacking energy: -209.083 Base-Backbone interact. energy: -0.372 local terms energy: -211.751924 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -628.169697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.169697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.992867 (E_RNA) where: Base-Base interactions energy: -412.758 where: short stacking energy: -179.485 Base-Backbone interact. energy: -0.103 local terms energy: -218.132327 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 2.823 (S_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: 172 Temperature: 1.000000 Total energy: -634.813935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.813935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.748154 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -187.195 Base-Backbone interact. energy: -1.729 local terms energy: -211.614730 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -58.719 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. 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: -612.970740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.970740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.015798 (E_RNA) where: Base-Base interactions energy: -413.519 where: short stacking energy: -176.955 Base-Backbone interact. energy: -0.039 local terms energy: -201.457323 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -568.352884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.352884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.373257 (E_RNA) where: Base-Base interactions energy: -393.072 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.976 local terms energy: -177.325327 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 3.020 (S_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: 172 Temperature: 1.150000 Total energy: -576.744462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.871460 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -165.056 Base-Backbone interact. energy: 1.400 local terms energy: -188.529699 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -556.829787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.829787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.929995 (E_RNA) where: Base-Base interactions energy: -373.197 where: short stacking energy: -159.427 Base-Backbone interact. energy: 0.980 local terms energy: -185.713399 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 1.100 (S_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: 172 Temperature: 1.250000 Total energy: -539.516517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.516517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.195789 (E_RNA) where: Base-Base interactions energy: -379.759 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.112 local terms energy: -162.325251 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 2.679 (S_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: 172 Temperature: 1.300000 Total energy: -440.169265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.169265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.362456 (E_RNA) where: Base-Base interactions energy: -301.474 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.602 local terms energy: -142.286548 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -505.102124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.102124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.636457 (E_RNA) where: Base-Base interactions energy: -348.172 where: short stacking energy: -148.119 Base-Backbone interact. energy: 0.620 local terms energy: -158.085014 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -665.620028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.620028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.678385 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -211.543 Base-Backbone interact. energy: -0.411 local terms energy: -225.027426 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -66.945 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -634.920947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.920947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.022048 (E_RNA) where: Base-Base interactions energy: -429.271 where: short stacking energy: -197.985 Base-Backbone interact. energy: -0.577 local terms energy: -208.174498 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 3.101 (S_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: 173 Temperature: 1.000000 Total energy: -632.828607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.828607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.461025 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -191.570 Base-Backbone interact. energy: -1.197 local terms energy: -207.858756 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -614.681189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.681189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.638678 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -187.188 Base-Backbone interact. energy: -0.331 local terms energy: -195.873178 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -574.813616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620712 (E_RNA) where: Base-Base interactions energy: -393.834 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.310 local terms energy: -182.476570 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 1.807 (S_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: -570.777948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.380863 (E_RNA) where: Base-Base interactions energy: -393.583 where: short stacking energy: -172.568 Base-Backbone interact. energy: -1.410 local terms energy: -178.388421 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -546.652091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.039277 (E_RNA) where: Base-Base interactions energy: -371.822 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.595 local terms energy: -174.622089 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.387 (S_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: 173 Temperature: 1.250000 Total energy: -537.313461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.313461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.844405 (E_RNA) where: Base-Base interactions energy: -372.914 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.154 local terms energy: -166.775907 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 2.531 (S_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: 173 Temperature: 1.300000 Total energy: -455.957130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.957130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.747553 (E_RNA) where: Base-Base interactions energy: -312.830 where: short stacking energy: -132.499 Base-Backbone interact. energy: -0.445 local terms energy: -151.472997 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -495.709706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.709706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.488374 (E_RNA) where: Base-Base interactions energy: -326.568 where: short stacking energy: -136.487 Base-Backbone interact. energy: -0.289 local terms energy: -170.630611 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -673.135617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.135617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.362491 (E_RNA) where: Base-Base interactions energy: -451.325 where: short stacking energy: -209.249 Base-Backbone interact. energy: -0.729 local terms energy: -223.308357 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -634.182615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.182615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.014194 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -202.491 Base-Backbone interact. energy: 2.726 local terms energy: -213.232936 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -63.166 Dist. restrs. and SS energy: 1.832 (S_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: 174 Temperature: 1.000000 Total energy: -636.986836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.986836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.327523 (E_RNA) where: Base-Base interactions energy: -425.530 where: short stacking energy: -188.953 Base-Backbone interact. energy: -0.673 local terms energy: -213.124105 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -63.423 Dist. restrs. and SS energy: 2.341 (S_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: 174 Temperature: 1.050000 Total energy: -620.123712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.123712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.308465 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -181.899 Base-Backbone interact. energy: -0.787 local terms energy: -212.884982 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 2.185 (S_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: 174 Temperature: 1.100000 Total energy: -576.923853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.975450 (E_RNA) where: Base-Base interactions energy: -389.907 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.392 local terms energy: -188.676658 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -547.658554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.658554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395808 (E_RNA) where: Base-Base interactions energy: -365.802 where: short stacking energy: -156.176 Base-Backbone interact. energy: 0.485 local terms energy: -184.078539 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 1.737 (S_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: 174 Temperature: 1.200000 Total energy: -551.382376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.382376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.668579 (E_RNA) where: Base-Base interactions energy: -367.291 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.625 local terms energy: -184.752359 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. 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: -549.472352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.472352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.949433 (E_RNA) where: Base-Base interactions energy: -366.711 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.064 local terms energy: -185.173750 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 2.477 (S_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: 174 Temperature: 1.300000 Total energy: -459.072477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.072477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.460358 (E_RNA) where: Base-Base interactions energy: -303.239 where: short stacking energy: -119.868 Base-Backbone interact. energy: -0.962 local terms energy: -157.258644 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -492.984084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.984084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.900309 (E_RNA) where: Base-Base interactions energy: -336.862 where: short stacking energy: -140.618 Base-Backbone interact. energy: -0.730 local terms energy: -156.307793 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -655.190286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.190286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.183183 (E_RNA) where: Base-Base interactions energy: -443.174 where: short stacking energy: -192.999 Base-Backbone interact. energy: -0.219 local terms energy: -213.790906 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. 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: -642.400624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.400624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.176547 (E_RNA) where: Base-Base interactions energy: -444.840 where: short stacking energy: -191.549 Base-Backbone interact. energy: -0.764 local terms energy: -198.572928 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 1.776 (S_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: 175 Temperature: 1.000000 Total energy: -631.860895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.860895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.667383 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -192.722 Base-Backbone interact. energy: -0.255 local terms energy: -205.043317 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -57.270 Dist. restrs. and SS energy: 1.806 (S_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: 175 Temperature: 1.050000 Total energy: -602.425075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.425075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.774420 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -171.436 Base-Backbone interact. energy: -1.340 local terms energy: -201.777158 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 2.349 (S_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: 175 Temperature: 1.100000 Total energy: -589.434945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.434945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.075516 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.181 local terms energy: -190.760347 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -57.214 Dist. restrs. and SS energy: 2.641 (S_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: 175 Temperature: 1.150000 Total energy: -577.599809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.599809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711511 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.096 local terms energy: -188.983497 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. 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: -545.790590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.790590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161387 (E_RNA) where: Base-Base interactions energy: -373.682 where: short stacking energy: -167.799 Base-Backbone interact. energy: 1.132 local terms energy: -175.612245 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. 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: -534.437201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.437201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.420492 (E_RNA) where: Base-Base interactions energy: -361.778 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.093 local terms energy: -174.549966 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 1.983 (S_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: 175 Temperature: 1.300000 Total energy: -449.736460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.736460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.001874 (E_RNA) where: Base-Base interactions energy: -311.502 where: short stacking energy: -118.641 Base-Backbone interact. energy: -0.705 local terms energy: -141.795012 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -466.145237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.145237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.939690 (E_RNA) where: Base-Base interactions energy: -326.053 where: short stacking energy: -135.098 Base-Backbone interact. energy: 1.403 local terms energy: -145.289542 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -648.437680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.437680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.654130 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -195.347 Base-Backbone interact. energy: 0.411 local terms energy: -210.637865 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. 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: -641.106429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.106429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.521417 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -200.402 Base-Backbone interact. energy: -0.289 local terms energy: -197.945439 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: 1.415 (S_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: 176 Temperature: 1.000000 Total energy: -633.950699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.950699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.345875 (E_RNA) where: Base-Base interactions energy: -425.398 where: short stacking energy: -188.443 Base-Backbone interact. energy: -0.234 local terms energy: -209.714568 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 1.395 (S_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: 176 Temperature: 1.050000 Total energy: -609.083591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.083591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.517546 (E_RNA) where: Base-Base interactions energy: -412.077 where: short stacking energy: -192.003 Base-Backbone interact. energy: 0.102 local terms energy: -198.542099 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 1.434 (S_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: 176 Temperature: 1.100000 Total energy: -571.064497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.064497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163922 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.014 local terms energy: -198.999671 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 2.099 (S_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: 176 Temperature: 1.150000 Total energy: -562.963408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.416663 (E_RNA) where: Base-Base interactions energy: -394.883 where: short stacking energy: -171.099 Base-Backbone interact. energy: 0.117 local terms energy: -169.650571 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. 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: -568.340512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.340512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.912026 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.377 local terms energy: -183.179663 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 1.572 (S_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: -551.946805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.655684 (E_RNA) where: Base-Base interactions energy: -374.081 where: short stacking energy: -164.029 Base-Backbone interact. energy: 0.685 local terms energy: -179.259459 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.709 (S_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: 176 Temperature: 1.300000 Total energy: -503.360113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.360113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.660013 (E_RNA) where: Base-Base interactions energy: -338.756 where: short stacking energy: -143.143 Base-Backbone interact. energy: 0.339 local terms energy: -166.242503 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 1.300 (S_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: 176 Temperature: 1.350000 Total energy: -436.940252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.940252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.832731 (E_RNA) where: Base-Base interactions energy: -297.075 where: short stacking energy: -117.438 Base-Backbone interact. energy: 0.229 local terms energy: -141.987141 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -651.238891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.238891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.776106 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -190.758 Base-Backbone interact. energy: -0.232 local terms energy: -220.333766 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. 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: -631.253936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.253936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.094764 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -190.130 Base-Backbone interact. energy: -0.471 local terms energy: -210.485979 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -60.307 Dist. restrs. and SS energy: 1.841 (S_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: 177 Temperature: 1.000000 Total energy: -621.658614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.658614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.851439 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -187.529 Base-Backbone interact. energy: 0.019 local terms energy: -199.516294 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: 2.193 (S_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: 177 Temperature: 1.050000 Total energy: -603.762399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.762399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.883840 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -187.434 Base-Backbone interact. energy: -0.263 local terms energy: -193.693458 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 2.121 (S_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: 177 Temperature: 1.100000 Total energy: -570.933355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.879531 (E_RNA) where: Base-Base interactions energy: -387.710 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.840 local terms energy: -185.328796 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 2.946 (S_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: 177 Temperature: 1.150000 Total energy: -586.857809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.857809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551748 (E_RNA) where: Base-Base interactions energy: -408.604 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.315 local terms energy: -179.632298 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. 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: -546.621587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.621587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237212 (E_RNA) where: Base-Base interactions energy: -351.909 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.321 local terms energy: -197.007485 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 2.616 (S_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: 177 Temperature: 1.250000 Total energy: -508.438645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.438645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.319809 (E_RNA) where: Base-Base interactions energy: -351.144 where: short stacking energy: -158.978 Base-Backbone interact. energy: 1.051 local terms energy: -159.226883 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.881 (S_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: 177 Temperature: 1.300000 Total energy: -508.993826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.993826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.059856 (E_RNA) where: Base-Base interactions energy: -346.867 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.426 local terms energy: -163.766630 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 2.066 (S_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: 177 Temperature: 1.350000 Total energy: -467.520600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.520600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.639160 (E_RNA) where: Base-Base interactions energy: -305.311 where: short stacking energy: -130.451 Base-Backbone interact. energy: 0.116 local terms energy: -168.444549 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -651.046292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.046292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.028225 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -192.096 Base-Backbone interact. energy: -0.133 local terms energy: -215.308254 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. 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: -626.339291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.339291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.080784 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -197.411 Base-Backbone interact. energy: -0.731 local terms energy: -212.013548 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -53.417 Dist. restrs. and SS energy: 1.741 (S_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: 178 Temperature: 1.000000 Total energy: -612.117579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.117579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.682599 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -172.807 Base-Backbone interact. energy: -0.422 local terms energy: -198.704841 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -57.488 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -619.014399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.014399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.077721 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -182.705 Base-Backbone interact. energy: -0.743 local terms energy: -201.503291 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -57.353 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -599.402827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.402827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.932147 (E_RNA) where: Base-Base interactions energy: -391.838 where: short stacking energy: -168.929 Base-Backbone interact. energy: -1.187 local terms energy: -208.906990 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 2.529 (S_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: -558.389306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.963865 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.117 local terms energy: -186.841833 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. 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: -553.167481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.167481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.201542 (E_RNA) where: Base-Base interactions energy: -358.925 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.494 local terms energy: -195.782763 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 2.034 (S_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: 178 Temperature: 1.250000 Total energy: -516.073282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.073282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.111659 (E_RNA) where: Base-Base interactions energy: -346.978 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.114 local terms energy: -170.019050 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 1.038 (S_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: 178 Temperature: 1.300000 Total energy: -526.009682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.009682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.200077 (E_RNA) where: Base-Base interactions energy: -360.590 where: short stacking energy: -148.606 Base-Backbone interact. energy: 0.348 local terms energy: -167.958874 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -453.274927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.274927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.594314 (E_RNA) where: Base-Base interactions energy: -297.626 where: short stacking energy: -121.705 Base-Backbone interact. energy: 3.095 local terms energy: -160.062692 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -649.851835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.851835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.664855 (E_RNA) where: Base-Base interactions energy: -448.398 where: short stacking energy: -193.514 Base-Backbone interact. energy: -0.114 local terms energy: -203.152691 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. 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: -633.271595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.271595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.056711 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -197.454 Base-Backbone interact. energy: -0.219 local terms energy: -213.043831 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 1.785 (S_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: 179 Temperature: 1.000000 Total energy: -612.169914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.169914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.217212 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -180.524 Base-Backbone interact. energy: -0.660 local terms energy: -198.944571 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -601.344458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.344458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.760015 (E_RNA) where: Base-Base interactions energy: -412.450 where: short stacking energy: -179.347 Base-Backbone interact. energy: -0.396 local terms energy: -190.913450 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. 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: -585.933829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.933829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980223 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -179.443 Base-Backbone interact. energy: 1.211 local terms energy: -184.200490 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -555.717258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.717258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.573115 (E_RNA) where: Base-Base interactions energy: -374.455 where: short stacking energy: -163.870 Base-Backbone interact. energy: 2.554 local terms energy: -186.672246 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 2.856 (S_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: 179 Temperature: 1.200000 Total energy: -543.651897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.284346 (E_RNA) where: Base-Base interactions energy: -375.536 where: short stacking energy: -158.900 Base-Backbone interact. energy: -1.137 local terms energy: -168.610862 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 1.632 (S_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: -512.480034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.480034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.823778 (E_RNA) where: Base-Base interactions energy: -361.206 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.789 local terms energy: -151.829205 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -487.333172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.333172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.414413 (E_RNA) where: Base-Base interactions energy: -307.315 where: short stacking energy: -119.143 Base-Backbone interact. energy: -0.604 local terms energy: -183.495163 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -418.630223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.630223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.293610 (E_RNA) where: Base-Base interactions energy: -261.161 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.883 local terms energy: -159.249797 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -636.736151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.736151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.077992 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -201.549 Base-Backbone interact. energy: -0.184 local terms energy: -198.949460 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -641.390411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.390411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.742848 (E_RNA) where: Base-Base interactions energy: -445.492 where: short stacking energy: -201.903 Base-Backbone interact. energy: -0.133 local terms energy: -199.118609 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -609.666223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.666223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.565437 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -186.246 Base-Backbone interact. energy: 0.027 local terms energy: -184.982934 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 1.899 (S_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: 180 Temperature: 1.050000 Total energy: -594.875287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269642 (E_RNA) where: Base-Base interactions energy: -397.782 where: short stacking energy: -176.567 Base-Backbone interact. energy: -1.118 local terms energy: -197.369832 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -56.388 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. 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: -571.622183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.622183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.774672 (E_RNA) where: Base-Base interactions energy: -389.785 where: short stacking energy: -169.770 Base-Backbone interact. energy: 0.311 local terms energy: -184.300664 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -564.840574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049343 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.220 local terms energy: -183.271760 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 2.209 (S_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: 180 Temperature: 1.200000 Total energy: -519.136526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.136526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.921933 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -160.411 Base-Backbone interact. energy: 0.401 local terms energy: -157.016771 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 2.785 (S_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: -513.513434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.513434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.389432 (E_RNA) where: Base-Base interactions energy: -365.656 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.800 local terms energy: -147.933418 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -468.351170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.351170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.615854 (E_RNA) where: Base-Base interactions energy: -302.160 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.985 local terms energy: -166.470418 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -459.342141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.342141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.742705 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -128.863 Base-Backbone interact. energy: 0.983 local terms energy: -139.523497 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -647.597023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.597023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.889212 (E_RNA) where: Base-Base interactions energy: -446.137 where: short stacking energy: -195.445 Base-Backbone interact. energy: -0.921 local terms energy: -202.831309 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -649.658616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.658616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.295104 (E_RNA) where: Base-Base interactions energy: -450.066 where: short stacking energy: -195.736 Base-Backbone interact. energy: 0.266 local terms energy: -201.495546 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -608.030942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.030942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.969583 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -177.709 Base-Backbone interact. energy: -0.393 local terms energy: -188.853640 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 1.939 (S_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: 181 Temperature: 1.050000 Total energy: -592.013776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.013776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.142975 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -173.707 Base-Backbone interact. energy: 0.003 local terms energy: -193.553612 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. 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: -577.225071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481598 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -166.054 Base-Backbone interact. energy: 0.403 local terms energy: -181.104333 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 2.257 (S_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: -533.436363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.436363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.778149 (E_RNA) where: Base-Base interactions energy: -368.042 where: short stacking energy: -164.283 Base-Backbone interact. energy: 0.297 local terms energy: -167.032543 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. 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: -565.587309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.587309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.720025 (E_RNA) where: Base-Base interactions energy: -389.947 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.873 local terms energy: -176.900216 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -469.200634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.200634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.628645 (E_RNA) where: Base-Base interactions energy: -302.190 where: short stacking energy: -128.027 Base-Backbone interact. energy: -0.085 local terms energy: -169.353052 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 2.428 (S_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: 181 Temperature: 1.300000 Total energy: -510.058503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.058503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.602469 (E_RNA) where: Base-Base interactions energy: -351.442 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.751 local terms energy: -160.409764 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -447.464804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.464804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.700141 (E_RNA) where: Base-Base interactions energy: -289.247 where: short stacking energy: -130.600 Base-Backbone interact. energy: -0.177 local terms energy: -161.276499 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -659.542952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.542952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.868552 (E_RNA) where: Base-Base interactions energy: -447.370 where: short stacking energy: -194.118 Base-Backbone interact. energy: -0.132 local terms energy: -214.366632 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. 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: -638.830820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.830820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.087482 (E_RNA) where: Base-Base interactions energy: -450.205 where: short stacking energy: -206.407 Base-Backbone interact. energy: -0.584 local terms energy: -190.298348 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -59.359 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -623.530702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.530702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.794058 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -187.281 Base-Backbone interact. energy: -0.006 local terms energy: -215.368768 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: 2.263 (S_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: 182 Temperature: 1.050000 Total energy: -595.437750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961667 (E_RNA) where: Base-Base interactions energy: -396.291 where: short stacking energy: -184.549 Base-Backbone interact. energy: 1.690 local terms energy: -202.360993 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. 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: -591.105689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290801 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -181.090 Base-Backbone interact. energy: -0.847 local terms energy: -194.343404 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 2.185 (S_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: -554.460343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.460343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.602966 (E_RNA) where: Base-Base interactions energy: -368.945 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.316 local terms energy: -187.341971 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. 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: -563.530469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.530469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.033530 (E_RNA) where: Base-Base interactions energy: -375.794 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.033 local terms energy: -191.206087 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -471.665302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.665302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.560637 (E_RNA) where: Base-Base interactions energy: -313.955 where: short stacking energy: -144.369 Base-Backbone interact. energy: -0.194 local terms energy: -162.411891 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 4.895 (S_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: 182 Temperature: 1.300000 Total energy: -545.363834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.363834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.908202 (E_RNA) where: Base-Base interactions energy: -377.167 where: short stacking energy: -174.724 Base-Backbone interact. energy: 1.632 local terms energy: -172.373259 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -54.801 Dist. restrs. and SS energy: 2.544 (S_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: 182 Temperature: 1.350000 Total energy: -469.714935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.714935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.671080 (E_RNA) where: Base-Base interactions energy: -341.915 where: short stacking energy: -131.393 Base-Backbone interact. energy: 3.618 local terms energy: -134.373955 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -653.549258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.549258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.134487 (E_RNA) where: Base-Base interactions energy: -443.278 where: short stacking energy: -192.072 Base-Backbone interact. energy: -0.301 local terms energy: -211.555497 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -63.935 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -635.022997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.022997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.551053 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -204.935 Base-Backbone interact. energy: -0.528 local terms energy: -208.337091 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -630.157007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.157007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.160389 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -192.303 Base-Backbone interact. energy: -0.538 local terms energy: -201.968358 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -611.819679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.819679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.759664 (E_RNA) where: Base-Base interactions energy: -412.561 where: short stacking energy: -175.047 Base-Backbone interact. energy: -1.873 local terms energy: -199.326296 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -53.369 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -607.025952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.025952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304905 (E_RNA) where: Base-Base interactions energy: -408.303 where: short stacking energy: -177.916 Base-Backbone interact. energy: 0.612 local terms energy: -200.613027 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 1.279 (S_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: 183 Temperature: 1.150000 Total energy: -573.210142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928923 (E_RNA) where: Base-Base interactions energy: -400.229 where: short stacking energy: -180.543 Base-Backbone interact. energy: -0.269 local terms energy: -174.430469 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 1.719 (S_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: 183 Temperature: 1.200000 Total energy: -544.992721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.992721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.476714 (E_RNA) where: Base-Base interactions energy: -365.109 where: short stacking energy: -164.403 Base-Backbone interact. energy: 0.544 local terms energy: -182.911732 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 2.484 (S_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: 183 Temperature: 1.250000 Total energy: -537.522138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.522138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.028148 (E_RNA) where: Base-Base interactions energy: -355.656 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.113 local terms energy: -184.258713 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 2.506 (S_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: 183 Temperature: 1.300000 Total energy: -502.789460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.789460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.291842 (E_RNA) where: Base-Base interactions energy: -337.789 where: short stacking energy: -133.694 Base-Backbone interact. energy: -0.513 local terms energy: -164.989294 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.502 (S_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: 183 Temperature: 1.350000 Total energy: -460.586795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.586795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.799414 (E_RNA) where: Base-Base interactions energy: -322.074 where: short stacking energy: -136.125 Base-Backbone interact. energy: -1.413 local terms energy: -140.312533 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -635.754334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.754334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.211355 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -189.933 Base-Backbone interact. energy: -0.134 local terms energy: -200.564114 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -60.601 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -641.896761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.896761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.851455 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -198.028 Base-Backbone interact. energy: -0.726 local terms energy: -214.055305 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -607.827759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.827759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.956698 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -187.018 Base-Backbone interact. energy: -0.476 local terms energy: -198.671112 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -601.508735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.550950 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -175.425 Base-Backbone interact. energy: 0.828 local terms energy: -205.884034 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -592.487009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.487009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683212 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -181.435 Base-Backbone interact. energy: -0.091 local terms energy: -184.311638 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: 2.196 (S_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: 184 Temperature: 1.150000 Total energy: -552.884921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.745154 (E_RNA) where: Base-Base interactions energy: -372.038 where: short stacking energy: -169.106 Base-Backbone interact. energy: 1.498 local terms energy: -184.206055 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -58.789 Dist. restrs. and SS energy: 1.860 (S_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: 184 Temperature: 1.200000 Total energy: -540.866984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.866984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.720461 (E_RNA) where: Base-Base interactions energy: -359.567 where: short stacking energy: -154.537 Base-Backbone interact. energy: 1.331 local terms energy: -185.484369 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 2.853 (S_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: 184 Temperature: 1.250000 Total energy: -523.054719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.054719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.106067 (E_RNA) where: Base-Base interactions energy: -348.762 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.340 local terms energy: -177.004330 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -524.526486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.526486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.154054 (E_RNA) where: Base-Base interactions energy: -352.783 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.075 local terms energy: -175.295534 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 3.628 (S_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: 184 Temperature: 1.350000 Total energy: -480.861674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.861674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.582201 (E_RNA) where: Base-Base interactions energy: -323.195 where: short stacking energy: -153.249 Base-Backbone interact. energy: 0.770 local terms energy: -160.157215 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -640.732960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.732960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.650907 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -198.049 Base-Backbone interact. energy: -0.030 local terms energy: -213.433783 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -62.485 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -650.713110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.713110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.340463 (E_RNA) where: Base-Base interactions energy: -444.014 where: short stacking energy: -197.357 Base-Backbone interact. energy: -1.247 local terms energy: -207.079189 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -62.802 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -608.495572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.495572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639894 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -177.436 Base-Backbone interact. energy: -1.048 local terms energy: -199.926816 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -56.801 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -604.993584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.875138 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -169.023 Base-Backbone interact. energy: 0.714 local terms energy: -196.703227 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -595.234128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.234128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.075181 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -182.766 Base-Backbone interact. energy: -1.630 local terms energy: -196.563355 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -56.136 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -570.068182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.068182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.477891 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.039 local terms energy: -177.601526 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 1.410 (S_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: 185 Temperature: 1.200000 Total energy: -536.716325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.716325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.385847 (E_RNA) where: Base-Base interactions energy: -352.848 where: short stacking energy: -158.976 Base-Backbone interact. energy: 2.134 local terms energy: -186.671985 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.670 (S_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: 185 Temperature: 1.250000 Total energy: -500.793936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.670423 (E_RNA) where: Base-Base interactions energy: -325.347 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.585 local terms energy: -175.738603 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -454.345583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.345583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.732563 (E_RNA) where: Base-Base interactions energy: -316.788 where: short stacking energy: -129.994 Base-Backbone interact. energy: 2.584 local terms energy: -143.529044 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 3.387 (S_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: 185 Temperature: 1.350000 Total energy: -485.006119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.006119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.710907 (E_RNA) where: Base-Base interactions energy: -339.920 where: short stacking energy: -140.096 Base-Backbone interact. energy: 0.647 local terms energy: -149.438338 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -665.314554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.314554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.472449 (E_RNA) where: Base-Base interactions energy: -451.761 where: short stacking energy: -206.914 Base-Backbone interact. energy: -0.137 local terms energy: -215.575005 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -620.148639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.148639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.397419 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -188.970 Base-Backbone interact. energy: -0.658 local terms energy: -204.026923 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: 2.249 (S_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: 186 Temperature: 1.000000 Total energy: -609.642637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.642637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.831598 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -177.100 Base-Backbone interact. energy: -0.484 local terms energy: -195.058644 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -55.500 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -623.777612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.777612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.104209 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -189.053 Base-Backbone interact. energy: 1.246 local terms energy: -198.631850 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -59.019 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -590.748076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.748076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.247985 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -190.130 Base-Backbone interact. energy: -1.348 local terms energy: -194.163562 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. 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: -554.750864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.750864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.461243 (E_RNA) where: Base-Base interactions energy: -378.198 where: short stacking energy: -173.428 Base-Backbone interact. energy: 0.741 local terms energy: -180.004050 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 2.710 (S_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: 186 Temperature: 1.200000 Total energy: -533.246167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.246167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.257784 (E_RNA) where: Base-Base interactions energy: -370.186 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.447 local terms energy: -164.625126 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -497.670303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.670303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.744037 (E_RNA) where: Base-Base interactions energy: -328.158 where: short stacking energy: -134.493 Base-Backbone interact. energy: 1.025 local terms energy: -171.611147 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 1.074 (S_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: 186 Temperature: 1.300000 Total energy: -518.485597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.485597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.059586 (E_RNA) where: Base-Base interactions energy: -362.845 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.624 local terms energy: -155.589959 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.574 (S_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: 186 Temperature: 1.350000 Total energy: -472.501868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.501868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.748534 (E_RNA) where: Base-Base interactions energy: -333.089 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.487 local terms energy: -144.172501 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -674.990486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.990486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.710129 (E_RNA) where: Base-Base interactions energy: -459.871 where: short stacking energy: -209.944 Base-Backbone interact. energy: -0.620 local terms energy: -217.219566 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -621.581008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.581008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.716014 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -190.204 Base-Backbone interact. energy: 0.449 local terms energy: -202.856714 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 2.135 (S_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: 187 Temperature: 1.000000 Total energy: -625.672014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.672014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.678405 (E_RNA) where: Base-Base interactions energy: -411.283 where: short stacking energy: -182.511 Base-Backbone interact. energy: -0.917 local terms energy: -215.478588 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -63.468 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -600.005639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454314 (E_RNA) where: Base-Base interactions energy: -402.720 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.354 local terms energy: -198.379951 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -58.876 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -592.071113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.071113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119218 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.334 local terms energy: -199.751912 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. 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: -561.077245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.077245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.498708 (E_RNA) where: Base-Base interactions energy: -396.681 where: short stacking energy: -173.669 Base-Backbone interact. energy: 0.294 local terms energy: -166.111651 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 1.421 (S_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: 187 Temperature: 1.200000 Total energy: -553.799648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.799648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.243240 (E_RNA) where: Base-Base interactions energy: -369.619 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.403 local terms energy: -186.220666 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -502.790203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.790203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.601133 (E_RNA) where: Base-Base interactions energy: -342.745 where: short stacking energy: -143.788 Base-Backbone interact. energy: 0.102 local terms energy: -161.958470 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 1.811 (S_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: 187 Temperature: 1.300000 Total energy: -566.741228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.741228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.819702 (E_RNA) where: Base-Base interactions energy: -380.327 where: short stacking energy: -171.260 Base-Backbone interact. energy: 0.018 local terms energy: -189.510625 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 3.078 (S_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: 187 Temperature: 1.350000 Total energy: -434.840630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.840630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.682927 (E_RNA) where: Base-Base interactions energy: -279.693 where: short stacking energy: -118.439 Base-Backbone interact. energy: -0.961 local terms energy: -157.028355 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -648.154872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.154872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.841169 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -197.086 Base-Backbone interact. energy: -0.364 local terms energy: -223.412151 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -61.395 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -628.804586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.804586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.005230 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -192.390 Base-Backbone interact. energy: -0.175 local terms energy: -198.439531 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -59.702 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -615.650011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.650011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.143713 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -178.591 Base-Backbone interact. energy: -0.471 local terms energy: -197.939159 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: 2.494 (S_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: 188 Temperature: 1.050000 Total energy: -618.175332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.175332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.607646 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -185.942 Base-Backbone interact. energy: -0.516 local terms energy: -192.352439 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. 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: -584.421766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.421766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.783363 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.062 local terms energy: -184.540601 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 1.362 (S_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: 188 Temperature: 1.150000 Total energy: -585.506816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.506816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.633059 (E_RNA) where: Base-Base interactions energy: -399.940 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.804 local terms energy: -186.888625 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -537.592589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.592589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.630316 (E_RNA) where: Base-Base interactions energy: -360.407 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.643 local terms energy: -177.579956 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 1.038 (S_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: 188 Temperature: 1.250000 Total energy: -547.795015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.795015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.978350 (E_RNA) where: Base-Base interactions energy: -362.087 where: short stacking energy: -155.531 Base-Backbone interact. energy: -1.084 local terms energy: -185.807453 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 1.183 (S_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: 188 Temperature: 1.300000 Total energy: -526.628273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.628273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.975811 (E_RNA) where: Base-Base interactions energy: -343.529 where: short stacking energy: -147.558 Base-Backbone interact. energy: -0.235 local terms energy: -186.211631 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 3.348 (S_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: 188 Temperature: 1.350000 Total energy: -462.963839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.963839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.361155 (E_RNA) where: Base-Base interactions energy: -308.157 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.400 local terms energy: -159.804183 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -645.423781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.423781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.795296 (E_RNA) where: Base-Base interactions energy: -446.525 where: short stacking energy: -197.918 Base-Backbone interact. energy: -0.040 local terms energy: -200.230494 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -58.927 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. 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: -624.136508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.136508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.394579 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -182.174 Base-Backbone interact. energy: -0.130 local terms energy: -195.925670 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -608.765520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.765520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.855300 (E_RNA) where: Base-Base interactions energy: -411.452 where: short stacking energy: -179.194 Base-Backbone interact. energy: -0.498 local terms energy: -197.905979 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -599.081493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.081493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.201302 (E_RNA) where: Base-Base interactions energy: -407.033 where: short stacking energy: -176.734 Base-Backbone interact. energy: -1.156 local terms energy: -193.011760 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -579.567431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.567431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.262342 (E_RNA) where: Base-Base interactions energy: -395.134 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.908 local terms energy: -185.220599 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 1.695 (S_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: 189 Temperature: 1.150000 Total energy: -569.673685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.673685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267499 (E_RNA) where: Base-Base interactions energy: -387.428 where: short stacking energy: -174.252 Base-Backbone interact. energy: -0.299 local terms energy: -183.541040 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -567.730386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.730386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.329012 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.130 local terms energy: -194.908530 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -55.021 Dist. restrs. and SS energy: 1.599 (S_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: 189 Temperature: 1.250000 Total energy: -520.924473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.924473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.668714 (E_RNA) where: Base-Base interactions energy: -361.044 where: short stacking energy: -159.022 Base-Backbone interact. energy: 0.849 local terms energy: -162.473972 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 1.744 (S_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: 189 Temperature: 1.300000 Total energy: -521.832702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.832702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.216635 (E_RNA) where: Base-Base interactions energy: -356.697 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.470 local terms energy: -166.049612 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 1.384 (S_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: 189 Temperature: 1.350000 Total energy: -464.655265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.655265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.772563 (E_RNA) where: Base-Base interactions energy: -323.755 where: short stacking energy: -144.334 Base-Backbone interact. energy: 5.074 local terms energy: -147.091034 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -657.507894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.507894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.170709 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -193.229 Base-Backbone interact. energy: -0.380 local terms energy: -218.791264 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. 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: -626.401640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.401640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.355265 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -183.414 Base-Backbone interact. energy: 0.169 local terms energy: -209.878676 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -645.888089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.888089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.578516 (E_RNA) where: Base-Base interactions energy: -443.302 where: short stacking energy: -196.299 Base-Backbone interact. energy: -0.077 local terms energy: -204.200050 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -600.265910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.265910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.521502 (E_RNA) where: Base-Base interactions energy: -409.655 where: short stacking energy: -182.281 Base-Backbone interact. energy: 0.077 local terms energy: -192.943179 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -582.707457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.707457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.571157 (E_RNA) where: Base-Base interactions energy: -396.998 where: short stacking energy: -177.574 Base-Backbone interact. energy: -0.781 local terms energy: -186.792550 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -564.099808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.099808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610235 (E_RNA) where: Base-Base interactions energy: -391.752 where: short stacking energy: -180.819 Base-Backbone interact. energy: -0.304 local terms energy: -173.554599 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -567.638593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.638593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.317804 (E_RNA) where: Base-Base interactions energy: -386.462 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.144 local terms energy: -182.711875 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 1.679 (S_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: 190 Temperature: 1.250000 Total energy: -529.938993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.938993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.698539 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -163.836 Base-Backbone interact. energy: 0.097 local terms energy: -162.068983 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 3.760 (S_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: 190 Temperature: 1.300000 Total energy: -507.235402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.235402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.275291 (E_RNA) where: Base-Base interactions energy: -337.294 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.698 local terms energy: -170.283803 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -470.766745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.766745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.791298 (E_RNA) where: Base-Base interactions energy: -321.787 where: short stacking energy: -137.761 Base-Backbone interact. energy: -0.324 local terms energy: -149.679648 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -641.675798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.675798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.974749 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -188.330 Base-Backbone interact. energy: -0.300 local terms energy: -213.637451 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 2.299 (S_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: 191 Temperature: 0.950000 Total energy: -644.422801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.422801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.658778 (E_RNA) where: Base-Base interactions energy: -449.578 where: short stacking energy: -187.946 Base-Backbone interact. energy: -0.491 local terms energy: -196.590118 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -637.263831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.263831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.864207 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -178.934 Base-Backbone interact. energy: -0.785 local terms energy: -205.379486 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 2.600 (S_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: 191 Temperature: 1.050000 Total energy: -608.410252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.089485 (E_RNA) where: Base-Base interactions energy: -415.640 where: short stacking energy: -195.843 Base-Backbone interact. energy: -0.735 local terms energy: -193.713990 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -570.915778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.915778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098975 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.705 local terms energy: -183.474520 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -594.062166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.062166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498439 (E_RNA) where: Base-Base interactions energy: -397.565 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.084 local terms energy: -198.849248 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -549.243666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.243666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.538816 (E_RNA) where: Base-Base interactions energy: -378.430 where: short stacking energy: -169.657 Base-Backbone interact. energy: 0.707 local terms energy: -173.815752 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -541.341659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.341659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.179647 (E_RNA) where: Base-Base interactions energy: -370.843 where: short stacking energy: -158.779 Base-Backbone interact. energy: -1.835 local terms energy: -170.501885 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -546.532458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.532458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.181528 (E_RNA) where: Base-Base interactions energy: -368.639 where: short stacking energy: -148.762 Base-Backbone interact. energy: 0.755 local terms energy: -179.297493 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -459.873683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.873683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.708117 (E_RNA) where: Base-Base interactions energy: -328.781 where: short stacking energy: -128.628 Base-Backbone interact. energy: 0.296 local terms energy: -132.222714 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -646.099742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.099742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.577398 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -192.745 Base-Backbone interact. energy: -0.106 local terms energy: -216.007722 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 2.478 (S_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: 192 Temperature: 0.950000 Total energy: -631.511311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.511311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.641776 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -196.500 Base-Backbone interact. energy: -0.004 local terms energy: -218.069546 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -63.042 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -612.803383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.803383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.953529 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -182.322 Base-Backbone interact. energy: -0.284 local terms energy: -196.644672 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 2.150 (S_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: 192 Temperature: 1.050000 Total energy: -595.698977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.698977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221956 (E_RNA) where: Base-Base interactions energy: -399.253 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.024 local terms energy: -198.944618 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -583.584927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.584927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723322 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.401 local terms energy: -188.867318 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -574.756100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.756100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.486631 (E_RNA) where: Base-Base interactions energy: -388.114 where: short stacking energy: -164.879 Base-Backbone interact. energy: 0.496 local terms energy: -188.867946 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -559.551916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.551916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.429169 (E_RNA) where: Base-Base interactions energy: -374.546 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.564 local terms energy: -186.318647 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 1.877 (S_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: 192 Temperature: 1.250000 Total energy: -529.112525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.112525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.082884 (E_RNA) where: Base-Base interactions energy: -355.642 where: short stacking energy: -154.588 Base-Backbone interact. energy: 2.205 local terms energy: -177.645606 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -483.443809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.443809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.883722 (E_RNA) where: Base-Base interactions energy: -310.839 where: short stacking energy: -135.444 Base-Backbone interact. energy: -0.328 local terms energy: -174.716699 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -540.568846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.568846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.399362 (E_RNA) where: Base-Base interactions energy: -374.261 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.392 local terms energy: -167.746283 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -654.160206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.160206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.984672 (E_RNA) where: Base-Base interactions energy: -454.996 where: short stacking energy: -185.997 Base-Backbone interact. energy: -0.157 local terms energy: -200.831182 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -59.180 Dist. restrs. and SS energy: 1.824 (S_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: 193 Temperature: 0.950000 Total energy: -649.584414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.584414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.061724 (E_RNA) where: Base-Base interactions energy: -445.925 where: short stacking energy: -203.537 Base-Backbone interact. energy: -0.897 local terms energy: -204.239873 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -632.918767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.918767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.752199 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -206.460 Base-Backbone interact. energy: -0.863 local terms energy: -202.732805 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: 2.833 (S_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: 193 Temperature: 1.050000 Total energy: -597.852393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.852393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.309824 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -180.627 Base-Backbone interact. energy: -0.343 local terms energy: -191.476589 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -58.029 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -574.882199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.882199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887745 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.541 local terms energy: -193.385599 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -579.653230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798040 (E_RNA) where: Base-Base interactions energy: -389.569 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.360 local terms energy: -191.869146 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -58.199 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -555.854661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.854661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.361497 (E_RNA) where: Base-Base interactions energy: -373.277 where: short stacking energy: -152.940 Base-Backbone interact. energy: 2.112 local terms energy: -186.196901 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 1.507 (S_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: 193 Temperature: 1.250000 Total energy: -568.931957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.931957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.639812 (E_RNA) where: Base-Base interactions energy: -391.117 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.270 local terms energy: -179.252198 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -53.514 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -497.932341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.932341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.293260 (E_RNA) where: Base-Base interactions energy: -340.815 where: short stacking energy: -141.579 Base-Backbone interact. energy: 1.442 local terms energy: -159.920684 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -496.469375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.469375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.940510 (E_RNA) where: Base-Base interactions energy: -337.828 where: short stacking energy: -142.657 Base-Backbone interact. energy: -0.034 local terms energy: -160.078134 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -646.897318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.897318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.954925 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -191.828 Base-Backbone interact. energy: -0.121 local terms energy: -215.055167 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -639.058297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.058297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.370677 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -196.171 Base-Backbone interact. energy: -0.219 local terms energy: -200.426818 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -64.426 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -610.911457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.911457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.628879 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -186.968 Base-Backbone interact. energy: -0.378 local terms energy: -195.836609 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -64.588 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -603.226463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.226463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.008346 (E_RNA) where: Base-Base interactions energy: -405.481 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.288 local terms energy: -199.239159 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -595.088707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.088707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.869195 (E_RNA) where: Base-Base interactions energy: -405.059 where: short stacking energy: -179.114 Base-Backbone interact. energy: 0.343 local terms energy: -192.153753 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -58.091 Dist. restrs. and SS energy: 1.780 (S_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: 194 Temperature: 1.150000 Total energy: -568.278492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.278492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450929 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.806 local terms energy: -179.432802 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -543.895278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.895278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.300919 (E_RNA) where: Base-Base interactions energy: -389.627 where: short stacking energy: -149.056 Base-Backbone interact. energy: -1.239 local terms energy: -155.434640 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 2.406 (S_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: 194 Temperature: 1.250000 Total energy: -525.186713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.186713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.298831 (E_RNA) where: Base-Base interactions energy: -363.125 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.593 local terms energy: -164.580725 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -506.916330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.916330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.140277 (E_RNA) where: Base-Base interactions energy: -339.858 where: short stacking energy: -156.528 Base-Backbone interact. energy: 0.484 local terms energy: -167.767099 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -465.309205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.309205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.298636 (E_RNA) where: Base-Base interactions energy: -304.629 where: short stacking energy: -133.013 Base-Backbone interact. energy: -0.362 local terms energy: -165.307127 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -649.099925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.099925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.020919 (E_RNA) where: Base-Base interactions energy: -444.476 where: short stacking energy: -191.108 Base-Backbone interact. energy: -0.616 local terms energy: -206.928711 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -636.927102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.927102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.314536 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -196.555 Base-Backbone interact. energy: -1.511 local terms energy: -207.908986 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -626.669587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.669587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.261070 (E_RNA) where: Base-Base interactions energy: -448.017 where: short stacking energy: -190.262 Base-Backbone interact. energy: 0.103 local terms energy: -181.347652 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -601.471746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.471746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160306 (E_RNA) where: Base-Base interactions energy: -417.346 where: short stacking energy: -184.862 Base-Backbone interact. energy: -0.485 local terms energy: -184.329472 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -585.248827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.248827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199811 (E_RNA) where: Base-Base interactions energy: -398.362 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.428 local terms energy: -188.409896 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -54.450 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -564.837503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.474820 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.009 local terms energy: -180.481312 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -531.780512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.780512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.615673 (E_RNA) where: Base-Base interactions energy: -367.961 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.763 local terms energy: -164.891783 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 1.835 (S_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: 195 Temperature: 1.250000 Total energy: -498.185391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.185391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.822098 (E_RNA) where: Base-Base interactions energy: -332.715 where: short stacking energy: -138.682 Base-Backbone interact. energy: -0.500 local terms energy: -168.607001 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 3.637 (S_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: 195 Temperature: 1.300000 Total energy: -534.843200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.843200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.477721 (E_RNA) where: Base-Base interactions energy: -352.527 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.401 local terms energy: -183.549385 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -463.093571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.093571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.838051 (E_RNA) where: Base-Base interactions energy: -311.911 where: short stacking energy: -134.336 Base-Backbone interact. energy: -0.010 local terms energy: -153.917008 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -643.362191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.362191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.203517 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -194.164 Base-Backbone interact. energy: 0.362 local terms energy: -215.153934 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -647.130080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.130080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.683047 (E_RNA) where: Base-Base interactions energy: -443.262 where: short stacking energy: -198.736 Base-Backbone interact. energy: 0.459 local terms energy: -205.880485 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -617.390213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.390213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.441017 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.672 local terms energy: -207.060431 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -63.278 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -599.057430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.057430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970391 (E_RNA) where: Base-Base interactions energy: -410.346 where: short stacking energy: -178.986 Base-Backbone interact. energy: 1.341 local terms energy: -191.965214 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -571.083031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.083031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287466 (E_RNA) where: Base-Base interactions energy: -394.395 where: short stacking energy: -176.443 Base-Backbone interact. energy: 3.658 local terms energy: -182.551084 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -564.571147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.571147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.937600 (E_RNA) where: Base-Base interactions energy: -382.147 where: short stacking energy: -173.670 Base-Backbone interact. energy: 1.594 local terms energy: -185.385395 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -548.906620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.906620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.078543 (E_RNA) where: Base-Base interactions energy: -382.098 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.561 local terms energy: -168.420149 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 2.172 (S_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: 196 Temperature: 1.250000 Total energy: -518.902218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.902218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.436414 (E_RNA) where: Base-Base interactions energy: -364.146 where: short stacking energy: -134.689 Base-Backbone interact. energy: -0.641 local terms energy: -156.650264 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 2.534 (S_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: 196 Temperature: 1.300000 Total energy: -531.615519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.615519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.828089 (E_RNA) where: Base-Base interactions energy: -362.576 where: short stacking energy: -148.888 Base-Backbone interact. energy: 0.250 local terms energy: -171.502099 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 2.213 (S_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: 196 Temperature: 1.350000 Total energy: -431.137086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.137086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.987319 (E_RNA) where: Base-Base interactions energy: -293.557 where: short stacking energy: -119.340 Base-Backbone interact. energy: -1.133 local terms energy: -140.297737 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -650.618787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.618787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.119046 (E_RNA) where: Base-Base interactions energy: -441.458 where: short stacking energy: -187.275 Base-Backbone interact. energy: -1.049 local terms energy: -210.612302 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -57.160 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -630.621764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.621764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.926432 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -193.220 Base-Backbone interact. energy: -1.059 local terms energy: -217.146306 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -63.023 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -619.363540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.363540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.826477 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -188.558 Base-Backbone interact. energy: -1.447 local terms energy: -199.215496 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 1.463 (S_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: 197 Temperature: 1.050000 Total energy: -602.683742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.683742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.114195 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -189.149 Base-Backbone interact. energy: 1.258 local terms energy: -193.996949 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -56.971 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -596.722378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073891 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -182.868 Base-Backbone interact. energy: 2.455 local terms energy: -196.029922 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -563.593565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.593565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.452297 (E_RNA) where: Base-Base interactions energy: -377.507 where: short stacking energy: -164.275 Base-Backbone interact. energy: 1.383 local terms energy: -189.328486 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 1.859 (S_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: 197 Temperature: 1.200000 Total energy: -529.469222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.469222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.281923 (E_RNA) where: Base-Base interactions energy: -359.459 where: short stacking energy: -150.012 Base-Backbone interact. energy: 1.211 local terms energy: -173.033368 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 1.813 (S_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: 197 Temperature: 1.250000 Total energy: -498.658554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.658554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.607993 (E_RNA) where: Base-Base interactions energy: -324.465 where: short stacking energy: -127.703 Base-Backbone interact. energy: -0.222 local terms energy: -174.921238 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -503.355805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.355805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.587886 (E_RNA) where: Base-Base interactions energy: -322.892 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.287 local terms energy: -183.408343 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 3.232 (S_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: 197 Temperature: 1.350000 Total energy: -456.003316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.003316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.388002 (E_RNA) where: Base-Base interactions energy: -305.228 where: short stacking energy: -131.969 Base-Backbone interact. energy: 1.906 local terms energy: -158.065999 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -648.710788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.710788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.429997 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -202.943 Base-Backbone interact. energy: -0.245 local terms energy: -209.025524 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -61.699 Dist. restrs. and SS energy: 1.719 (S_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: 198 Temperature: 0.950000 Total energy: -642.953471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.953471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.632145 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -188.586 Base-Backbone interact. energy: -0.865 local terms energy: -214.917719 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -615.934038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.934038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.563823 (E_RNA) where: Base-Base interactions energy: -416.602 where: short stacking energy: -179.107 Base-Backbone interact. energy: -0.862 local terms energy: -200.099020 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -55.907 Dist. restrs. and SS energy: 1.630 (S_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: 198 Temperature: 1.050000 Total energy: -607.496430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.496430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.731028 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -172.796 Base-Backbone interact. energy: 1.499 local terms energy: -207.175696 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -585.932243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848098 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -180.195 Base-Backbone interact. energy: -0.854 local terms energy: -189.692994 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -567.759232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.636075 (E_RNA) where: Base-Base interactions energy: -386.002 where: short stacking energy: -160.235 Base-Backbone interact. energy: 0.852 local terms energy: -183.486315 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. 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: -506.159227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.159227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.768373 (E_RNA) where: Base-Base interactions energy: -343.397 where: short stacking energy: -144.636 Base-Backbone interact. energy: -0.216 local terms energy: -164.155026 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -529.974888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.974888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.799846 (E_RNA) where: Base-Base interactions energy: -357.282 where: short stacking energy: -152.509 Base-Backbone interact. energy: -0.570 local terms energy: -173.947752 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -478.201938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.201938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.920099 (E_RNA) where: Base-Base interactions energy: -324.953 where: short stacking energy: -141.178 Base-Backbone interact. energy: -0.591 local terms energy: -155.376282 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -462.014155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.014155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.997100 (E_RNA) where: Base-Base interactions energy: -306.986 where: short stacking energy: -131.680 Base-Backbone interact. energy: 0.997 local terms energy: -160.008351 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -645.791858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.791858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.905108 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -193.611 Base-Backbone interact. energy: 0.012 local terms energy: -215.524235 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -62.495 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. 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: -630.039592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.039592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.682175 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -192.122 Base-Backbone interact. energy: -0.683 local terms energy: -192.318139 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: 1.643 (S_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: 199 Temperature: 1.000000 Total energy: -634.668030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.668030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.186788 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -202.157 Base-Backbone interact. energy: -0.193 local terms energy: -202.154595 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: 2.519 (S_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: 199 Temperature: 1.050000 Total energy: -604.372814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.372814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.153334 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.235 local terms energy: -193.145804 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -588.385334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.385334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787533 (E_RNA) where: Base-Base interactions energy: -393.581 where: short stacking energy: -183.387 Base-Backbone interact. energy: -0.153 local terms energy: -196.053218 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -533.663170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.663170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.016826 (E_RNA) where: Base-Base interactions energy: -366.180 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.297 local terms energy: -168.539688 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -553.143419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.730850 (E_RNA) where: Base-Base interactions energy: -389.601 where: short stacking energy: -178.207 Base-Backbone interact. energy: -0.259 local terms energy: -165.870190 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 2.587 (S_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: 199 Temperature: 1.250000 Total energy: -501.777780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.777780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.903715 (E_RNA) where: Base-Base interactions energy: -330.588 where: short stacking energy: -140.761 Base-Backbone interact. energy: 0.198 local terms energy: -173.513946 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -499.968452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.968452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.108438 (E_RNA) where: Base-Base interactions energy: -337.619 where: short stacking energy: -148.659 Base-Backbone interact. energy: 0.024 local terms energy: -163.512974 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -420.078102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.078102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.591585 (E_RNA) where: Base-Base interactions energy: -279.862 where: short stacking energy: -112.135 Base-Backbone interact. energy: -1.365 local terms energy: -142.365110 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -643.614020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.614020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.769320 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -191.300 Base-Backbone interact. energy: -0.045 local terms energy: -216.544464 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -60.162 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -643.525398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.525398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.956767 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -192.680 Base-Backbone interact. energy: -1.174 local terms energy: -206.585394 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 2.431 (S_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: 200 Temperature: 1.000000 Total energy: -617.196269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.196269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.378898 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -181.379 Base-Backbone interact. energy: -0.017 local terms energy: -209.808711 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: 2.183 (S_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: 200 Temperature: 1.050000 Total energy: -624.735076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.735076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.058378 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -181.970 Base-Backbone interact. energy: -0.519 local terms energy: -203.930494 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -568.635595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.635595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.546045 (E_RNA) where: Base-Base interactions energy: -384.419 where: short stacking energy: -167.862 Base-Backbone interact. energy: 1.332 local terms energy: -187.459814 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -543.452221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.452221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.117576 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.298 local terms energy: -164.755704 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 1.665 (S_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: 200 Temperature: 1.200000 Total energy: -534.537455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.537455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.709835 (E_RNA) where: Base-Base interactions energy: -362.248 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.649 local terms energy: -172.812260 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -481.458625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.458625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.604539 (E_RNA) where: Base-Base interactions energy: -332.945 where: short stacking energy: -138.795 Base-Backbone interact. energy: -1.177 local terms energy: -148.482121 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -459.671959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.671959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.973249 (E_RNA) where: Base-Base interactions energy: -311.325 where: short stacking energy: -127.773 Base-Backbone interact. energy: 0.367 local terms energy: -150.015034 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -436.848844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.848844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.041339 (E_RNA) where: Base-Base interactions energy: -294.982 where: short stacking energy: -111.247 Base-Backbone interact. energy: 1.698 local terms energy: -143.756507 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -634.865002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.865002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.504179 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -183.066 Base-Backbone interact. energy: -0.576 local terms energy: -213.851583 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -61.334 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -625.656978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.656978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.488759 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -194.440 Base-Backbone interact. energy: -0.118 local terms energy: -205.143270 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: 1.832 (S_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: 201 Temperature: 1.000000 Total energy: -630.263976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.263976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.241858 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -181.356 Base-Backbone interact. energy: -0.610 local terms energy: -206.722011 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 1.978 (S_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: 201 Temperature: 1.050000 Total energy: -616.517566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.517566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.849845 (E_RNA) where: Base-Base interactions energy: -412.475 where: short stacking energy: -190.219 Base-Backbone interact. energy: 0.142 local terms energy: -205.516635 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -58.236 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -579.486243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.486243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.611284 (E_RNA) where: Base-Base interactions energy: -386.976 where: short stacking energy: -166.857 Base-Backbone interact. energy: -1.207 local terms energy: -193.429051 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 2.125 (S_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: 201 Temperature: 1.150000 Total energy: -591.267805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.267805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.532927 (E_RNA) where: Base-Base interactions energy: -396.723 where: short stacking energy: -179.443 Base-Backbone interact. energy: -0.715 local terms energy: -195.095529 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -58.565 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. 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: -518.288196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.288196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.031614 (E_RNA) where: Base-Base interactions energy: -346.845 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.153 local terms energy: -172.033362 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.743 (S_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: 201 Temperature: 1.250000 Total energy: -524.340492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.340492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.536710 (E_RNA) where: Base-Base interactions energy: -366.340 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.329 local terms energy: -159.866950 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -467.981890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.981890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.017845 (E_RNA) where: Base-Base interactions energy: -314.986 where: short stacking energy: -122.279 Base-Backbone interact. energy: -1.514 local terms energy: -152.517166 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -460.873120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.873120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.561673 (E_RNA) where: Base-Base interactions energy: -300.850 where: short stacking energy: -122.349 Base-Backbone interact. energy: -0.057 local terms energy: -162.654121 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -639.482709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.482709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.693966 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -180.063 Base-Backbone interact. energy: -0.133 local terms energy: -216.354329 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -57.865 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -603.785521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.785521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.378522 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -177.936 Base-Backbone interact. energy: -0.977 local terms energy: -194.343815 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -616.613677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.613677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.021192 (E_RNA) where: Base-Base interactions energy: -401.162 where: short stacking energy: -188.289 Base-Backbone interact. energy: -0.623 local terms energy: -217.236792 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -598.280849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.280849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.292219 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -187.597 Base-Backbone interact. energy: 2.186 local terms energy: -191.948251 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 2.011 (S_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: 202 Temperature: 1.100000 Total energy: -594.645705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028260 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -177.623 Base-Backbone interact. energy: 0.062 local terms energy: -188.841393 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: 2.383 (S_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: 202 Temperature: 1.150000 Total energy: -572.712431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.712431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.170115 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.036 local terms energy: -187.176185 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -551.185382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.906236 (E_RNA) where: Base-Base interactions energy: -367.506 where: short stacking energy: -151.954 Base-Backbone interact. energy: -1.069 local terms energy: -183.331004 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 0.721 (S_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: 202 Temperature: 1.250000 Total energy: -505.716879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.716879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.537485 (E_RNA) where: Base-Base interactions energy: -341.401 where: short stacking energy: -144.730 Base-Backbone interact. energy: -0.889 local terms energy: -164.247677 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -452.997012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.997012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.321258 (E_RNA) where: Base-Base interactions energy: -314.253 where: short stacking energy: -116.417 Base-Backbone interact. energy: 1.227 local terms energy: -142.295255 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -470.188826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.188826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.218062 (E_RNA) where: Base-Base interactions energy: -306.690 where: short stacking energy: -129.750 Base-Backbone interact. energy: -0.165 local terms energy: -165.363301 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -649.207866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.207866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.823104 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -201.313 Base-Backbone interact. energy: -0.381 local terms energy: -214.993529 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -617.679946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.679946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.173981 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -185.979 Base-Backbone interact. energy: -0.621 local terms energy: -197.280978 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -54.260 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -610.058653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.058653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.632993 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -181.012 Base-Backbone interact. energy: -0.029 local terms energy: -184.896801 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -601.392836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004987 (E_RNA) where: Base-Base interactions energy: -399.097 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.957 local terms energy: -202.951359 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -603.281225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.281225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.788674 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -185.651 Base-Backbone interact. energy: 1.901 local terms energy: -197.643870 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -583.981879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772479 (E_RNA) where: Base-Base interactions energy: -397.823 where: short stacking energy: -181.114 Base-Backbone interact. energy: -0.860 local terms energy: -187.089890 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 1.791 (S_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: 203 Temperature: 1.200000 Total energy: -529.370596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.370596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.039327 (E_RNA) where: Base-Base interactions energy: -344.065 where: short stacking energy: -160.167 Base-Backbone interact. energy: 0.839 local terms energy: -191.813414 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 5.669 (S_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: 203 Temperature: 1.250000 Total energy: -538.020234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.020234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132976 (E_RNA) where: Base-Base interactions energy: -374.193 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.364 local terms energy: -165.576074 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -464.669102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.669102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.664257 (E_RNA) where: Base-Base interactions energy: -303.243 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.424 local terms energy: -163.997942 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -459.948058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.948058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.642304 (E_RNA) where: Base-Base interactions energy: -310.894 where: short stacking energy: -143.038 Base-Backbone interact. energy: -0.238 local terms energy: -155.510132 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -641.121933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.121933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.156493 (E_RNA) where: Base-Base interactions energy: -427.965 where: short stacking energy: -185.067 Base-Backbone interact. energy: -0.346 local terms energy: -213.845201 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -61.857 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -615.835554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.835554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.315378 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -176.372 Base-Backbone interact. energy: 1.708 local terms energy: -195.356648 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 1.480 (S_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: 204 Temperature: 1.000000 Total energy: -623.854105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.854105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.985793 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -188.755 Base-Backbone interact. energy: 0.704 local terms energy: -199.801391 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: 2.132 (S_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: 204 Temperature: 1.050000 Total energy: -594.083534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856702 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -176.073 Base-Backbone interact. energy: -0.359 local terms energy: -169.492550 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 1.773 (S_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: 204 Temperature: 1.100000 Total energy: -588.071339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.071339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.532549 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -180.664 Base-Backbone interact. energy: 4.765 local terms energy: -193.264893 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -557.801333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.801333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.646811 (E_RNA) where: Base-Base interactions energy: -379.293 where: short stacking energy: -180.161 Base-Backbone interact. energy: -0.236 local terms energy: -180.117898 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 1.845 (S_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: 204 Temperature: 1.200000 Total energy: -538.215959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.215959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.284204 (E_RNA) where: Base-Base interactions energy: -375.461 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.622 local terms energy: -163.201618 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 1.068 (S_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: 204 Temperature: 1.250000 Total energy: -512.511478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.511478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.097680 (E_RNA) where: Base-Base interactions energy: -346.981 where: short stacking energy: -143.925 Base-Backbone interact. energy: -0.444 local terms energy: -165.672563 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -470.501347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.501347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.199491 (E_RNA) where: Base-Base interactions energy: -307.334 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.111 local terms energy: -165.753537 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -467.540923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.540923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.977288 (E_RNA) where: Base-Base interactions energy: -314.700 where: short stacking energy: -132.781 Base-Backbone interact. energy: -2.211 local terms energy: -159.066175 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -650.499231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.499231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.719292 (E_RNA) where: Base-Base interactions energy: -448.543 where: short stacking energy: -191.907 Base-Backbone interact. energy: -1.567 local terms energy: -202.608689 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 2.220 (S_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: 205 Temperature: 0.950000 Total energy: -629.799295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.799295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.084652 (E_RNA) where: Base-Base interactions energy: -431.025 where: short stacking energy: -191.370 Base-Backbone interact. energy: -1.013 local terms energy: -200.047268 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -609.404632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.404632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.894717 (E_RNA) where: Base-Base interactions energy: -408.627 where: short stacking energy: -179.720 Base-Backbone interact. energy: -0.269 local terms energy: -202.999115 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. 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: -595.586017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.586017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.742107 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.207 local terms energy: -183.051522 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -591.065002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.065002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.808748 (E_RNA) where: Base-Base interactions energy: -415.813 where: short stacking energy: -175.855 Base-Backbone interact. energy: 0.218 local terms energy: -177.213875 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 1.744 (S_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: 205 Temperature: 1.150000 Total energy: -553.576955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.576955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232163 (E_RNA) where: Base-Base interactions energy: -384.980 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.304 local terms energy: -170.948769 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -566.094469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.797754 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.320 local terms energy: -165.035802 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -502.330400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.330400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.830005 (E_RNA) where: Base-Base interactions energy: -348.571 where: short stacking energy: -160.327 Base-Backbone interact. energy: 0.393 local terms energy: -155.652431 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 1.500 (S_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: 205 Temperature: 1.300000 Total energy: -482.483174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.483174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.129853 (E_RNA) where: Base-Base interactions energy: -314.443 where: short stacking energy: -126.503 Base-Backbone interact. energy: -0.640 local terms energy: -168.046924 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -439.986286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.986286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.022567 (E_RNA) where: Base-Base interactions energy: -279.875 where: short stacking energy: -117.054 Base-Backbone interact. energy: -1.515 local terms energy: -162.632680 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -634.511440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.511440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.001016 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -189.741 Base-Backbone interact. energy: 0.072 local terms energy: -210.625614 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -625.876797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.876797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.647400 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -182.516 Base-Backbone interact. energy: 0.311 local terms energy: -212.625989 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -612.529429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.529429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.696150 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -183.998 Base-Backbone interact. energy: -0.623 local terms energy: -191.814272 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. 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: -598.008013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.008013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406041 (E_RNA) where: Base-Base interactions energy: -410.301 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.654 local terms energy: -189.450555 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -596.235646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561050 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -182.463 Base-Backbone interact. energy: 0.304 local terms energy: -195.873122 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 1.325 (S_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: 206 Temperature: 1.150000 Total energy: -586.421999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.421999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536405 (E_RNA) where: Base-Base interactions energy: -395.830 where: short stacking energy: -176.121 Base-Backbone interact. energy: -1.061 local terms energy: -191.644656 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 2.114 (S_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: 206 Temperature: 1.200000 Total energy: -548.779519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.779519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.352320 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -161.230 Base-Backbone interact. energy: -1.030 local terms energy: -173.615370 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -530.252635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.252635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.594123 (E_RNA) where: Base-Base interactions energy: -378.371 where: short stacking energy: -164.904 Base-Backbone interact. energy: 2.764 local terms energy: -157.987750 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -466.431517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.431517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.300110 (E_RNA) where: Base-Base interactions energy: -297.139 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.189 local terms energy: -174.972147 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 5.869 (S_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: 206 Temperature: 1.350000 Total energy: -502.404299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.404299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.933409 (E_RNA) where: Base-Base interactions energy: -345.289 where: short stacking energy: -156.540 Base-Backbone interact. energy: -1.555 local terms energy: -156.090069 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -641.836091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.836091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.868076 (E_RNA) where: Base-Base interactions energy: -429.358 where: short stacking energy: -182.835 Base-Backbone interact. energy: 2.132 local terms energy: -216.642430 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -62.148 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -631.536438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.536438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.542877 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -184.491 Base-Backbone interact. energy: -0.598 local terms energy: -212.280665 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -58.873 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -615.527919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.527919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.339786 (E_RNA) where: Base-Base interactions energy: -428.015 where: short stacking energy: -186.148 Base-Backbone interact. energy: -0.106 local terms energy: -191.218003 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. 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: -598.082612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.082612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.965998 (E_RNA) where: Base-Base interactions energy: -402.713 where: short stacking energy: -180.692 Base-Backbone interact. energy: 0.582 local terms energy: -197.835060 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -576.134743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.134743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.720128 (E_RNA) where: Base-Base interactions energy: -392.930 where: short stacking energy: -165.780 Base-Backbone interact. energy: 0.154 local terms energy: -185.943832 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 2.585 (S_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: 207 Temperature: 1.150000 Total energy: -560.024426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.024426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.794274 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.091 local terms energy: -175.502522 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 1.770 (S_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: 207 Temperature: 1.200000 Total energy: -548.978111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.978111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.769494 (E_RNA) where: Base-Base interactions energy: -372.381 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.205 local terms energy: -179.183317 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -527.446262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.446262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.422927 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -159.799 Base-Backbone interact. energy: 1.374 local terms energy: -167.821956 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -454.530851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.530851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.805850 (E_RNA) where: Base-Base interactions energy: -308.324 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.770 local terms energy: -146.712033 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 1.275 (S_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: 207 Temperature: 1.350000 Total energy: -493.556147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.556147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.198353 (E_RNA) where: Base-Base interactions energy: -329.949 where: short stacking energy: -150.023 Base-Backbone interact. energy: -0.176 local terms energy: -168.073592 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -638.056920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.056920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.833550 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -191.372 Base-Backbone interact. energy: -0.031 local terms energy: -206.058614 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -632.496016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.496016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.689913 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -191.202 Base-Backbone interact. energy: -0.745 local terms energy: -206.043466 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 2.194 (S_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: -618.899376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.899376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.719544 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -184.332 Base-Backbone interact. energy: 0.560 local terms energy: -193.653307 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -604.564450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.564450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.696012 (E_RNA) where: Base-Base interactions energy: -413.885 where: short stacking energy: -175.159 Base-Backbone interact. energy: -0.202 local terms energy: -192.609227 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -56.513 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -583.846872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529775 (E_RNA) where: Base-Base interactions energy: -399.778 where: short stacking energy: -185.550 Base-Backbone interact. energy: -0.199 local terms energy: -185.552073 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -579.217944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.217944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.248625 (E_RNA) where: Base-Base interactions energy: -397.286 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.794 local terms energy: -183.169160 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -53.709 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -540.895286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.895286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.267424 (E_RNA) where: Base-Base interactions energy: -368.194 where: short stacking energy: -164.730 Base-Backbone interact. energy: 0.074 local terms energy: -174.147758 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -549.363883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.363883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.703215 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.935 local terms energy: -173.652150 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 2.339 (S_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: 208 Temperature: 1.300000 Total energy: -514.593399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.593399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.833551 (E_RNA) where: Base-Base interactions energy: -346.708 where: short stacking energy: -147.521 Base-Backbone interact. energy: 0.277 local terms energy: -170.402052 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -439.669421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.669421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.762713 (E_RNA) where: Base-Base interactions energy: -295.241 where: short stacking energy: -127.603 Base-Backbone interact. energy: -0.155 local terms energy: -149.366733 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -641.404679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.404679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.918202 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -183.818 Base-Backbone interact. energy: -0.622 local terms energy: -216.655326 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -61.671 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -630.405462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.405462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.767946 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -183.335 Base-Backbone interact. energy: -0.103 local terms energy: -204.792223 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -53.647 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -608.917965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.917965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.160587 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.075 local terms energy: -193.485756 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -55.401 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -615.965601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.965601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.128573 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.481 local terms energy: -188.839147 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -581.466983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.231404 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -173.518 Base-Backbone interact. energy: -0.051 local terms energy: -194.227305 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -56.005 Dist. restrs. and SS energy: 1.764 (S_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: 209 Temperature: 1.150000 Total energy: -563.906296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.906296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.759933 (E_RNA) where: Base-Base interactions energy: -386.118 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.140 local terms energy: -183.501940 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -571.571127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.571127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.154337 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -167.945 Base-Backbone interact. energy: 0.504 local terms energy: -186.536323 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 2.583 (S_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: 209 Temperature: 1.250000 Total energy: -536.408774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.408774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.133518 (E_RNA) where: Base-Base interactions energy: -356.771 where: short stacking energy: -139.622 Base-Backbone interact. energy: -1.051 local terms energy: -179.311508 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.725 (S_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: 209 Temperature: 1.300000 Total energy: -494.995745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.995745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.318387 (E_RNA) where: Base-Base interactions energy: -335.875 where: short stacking energy: -138.041 Base-Backbone interact. energy: -1.302 local terms energy: -159.141587 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -488.316865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.316865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.744458 (E_RNA) where: Base-Base interactions energy: -341.954 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.662 local terms energy: -147.128424 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -644.239321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.239321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.141411 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -195.933 Base-Backbone interact. energy: -1.101 local terms energy: -206.351468 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -635.774424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.774424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.735387 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -183.816 Base-Backbone interact. energy: 0.398 local terms energy: -198.673493 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -615.007108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.007108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.444959 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.705 local terms energy: -211.045797 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -59.903 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -592.011932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.011932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363204 (E_RNA) where: Base-Base interactions energy: -398.535 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.401 local terms energy: -195.427871 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -53.599 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -569.715649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.715649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.971722 (E_RNA) where: Base-Base interactions energy: -380.468 where: short stacking energy: -175.979 Base-Backbone interact. energy: -0.268 local terms energy: -192.236127 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 3.256 (S_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: 210 Temperature: 1.150000 Total energy: -577.365113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.365113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.448594 (E_RNA) where: Base-Base interactions energy: -379.970 where: short stacking energy: -169.364 Base-Backbone interact. energy: 0.319 local terms energy: -199.797494 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -569.884793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.831175 (E_RNA) where: Base-Base interactions energy: -377.413 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.157 local terms energy: -194.261306 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: 1.946 (S_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: 210 Temperature: 1.250000 Total energy: -534.914586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.914586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.763790 (E_RNA) where: Base-Base interactions energy: -364.408 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.095 local terms energy: -172.260501 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 1.849 (S_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: 210 Temperature: 1.300000 Total energy: -508.030030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.030030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.326823 (E_RNA) where: Base-Base interactions energy: -335.987 where: short stacking energy: -131.335 Base-Backbone interact. energy: -1.036 local terms energy: -174.304094 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -477.850258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.850258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.507441 (E_RNA) where: Base-Base interactions energy: -321.766 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.352 local terms energy: -158.389962 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -646.377455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.377455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.186337 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -202.049 Base-Backbone interact. energy: 0.019 local terms energy: -203.401430 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. 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: -637.102414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.102414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.368771 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -198.721 Base-Backbone interact. energy: -1.795 local terms energy: -208.763939 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -613.224427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.224427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.571913 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -191.793 Base-Backbone interact. energy: -0.548 local terms energy: -193.361049 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -58.098 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -589.628495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.647022 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -185.419 Base-Backbone interact. energy: 0.462 local terms energy: -187.977992 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -565.079555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.019464 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -162.358 Base-Backbone interact. energy: 0.002 local terms energy: -178.957909 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 3.940 (S_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: 211 Temperature: 1.150000 Total energy: -570.820579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.715242 (E_RNA) where: Base-Base interactions energy: -392.007 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.038 local terms energy: -180.670283 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -549.741263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.741263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.838155 (E_RNA) where: Base-Base interactions energy: -383.023 where: short stacking energy: -159.940 Base-Backbone interact. energy: 0.606 local terms energy: -169.420916 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 2.097 (S_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: 211 Temperature: 1.250000 Total energy: -547.394982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.394982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.907488 (E_RNA) where: Base-Base interactions energy: -378.268 where: short stacking energy: -181.282 Base-Backbone interact. energy: 0.259 local terms energy: -171.898458 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 2.513 (S_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: 211 Temperature: 1.300000 Total energy: -494.290608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.290608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.921511 (E_RNA) where: Base-Base interactions energy: -329.443 where: short stacking energy: -133.243 Base-Backbone interact. energy: 0.274 local terms energy: -171.752310 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -465.121686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.121686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.805562 (E_RNA) where: Base-Base interactions energy: -319.036 where: short stacking energy: -111.981 Base-Backbone interact. energy: 3.997 local terms energy: -151.767325 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -657.403358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.403358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.594125 (E_RNA) where: Base-Base interactions energy: -456.777 where: short stacking energy: -209.276 Base-Backbone interact. energy: -0.307 local terms energy: -201.510237 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -65.412 Dist. restrs. and SS energy: 1.191 (S_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: 212 Temperature: 0.950000 Total energy: -636.688271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.688271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.839067 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -197.973 Base-Backbone interact. energy: 0.153 local terms energy: -211.393401 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -621.769521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.769521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.375453 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -184.705 Base-Backbone interact. energy: -0.024 local terms energy: -192.183278 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -577.579138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.941425 (E_RNA) where: Base-Base interactions energy: -390.530 where: short stacking energy: -169.362 Base-Backbone interact. energy: 0.824 local terms energy: -190.235885 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -564.836348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313946 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.556 local terms energy: -180.383637 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 1.478 (S_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: 212 Temperature: 1.150000 Total energy: -587.000864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.000864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.016289 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -176.316 Base-Backbone interact. energy: -1.259 local terms energy: -195.168829 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. 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: -543.343532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.343532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.584905 (E_RNA) where: Base-Base interactions energy: -376.076 where: short stacking energy: -150.177 Base-Backbone interact. energy: -1.340 local terms energy: -167.168420 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -535.596119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.596119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.927924 (E_RNA) where: Base-Base interactions energy: -364.422 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.179 local terms energy: -172.327038 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 1.332 (S_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: 212 Temperature: 1.300000 Total energy: -481.040689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.040689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.727896 (E_RNA) where: Base-Base interactions energy: -325.387 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.770 local terms energy: -160.570457 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -413.535526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.535526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.176982 (E_RNA) where: Base-Base interactions energy: -269.262 where: short stacking energy: -109.375 Base-Backbone interact. energy: -0.843 local terms energy: -148.071512 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -653.866732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.866732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.293059 (E_RNA) where: Base-Base interactions energy: -447.683 where: short stacking energy: -203.383 Base-Backbone interact. energy: -0.354 local terms energy: -207.256129 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: 1.426 (S_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: 213 Temperature: 0.950000 Total energy: -628.424661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.424661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.810590 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -183.723 Base-Backbone interact. energy: -0.162 local terms energy: -196.986481 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: 2.386 (S_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: 213 Temperature: 1.000000 Total energy: -613.812578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.812578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.882545 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -198.634 Base-Backbone interact. energy: -0.171 local terms energy: -181.364359 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -58.946 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -571.185080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847317 (E_RNA) where: Base-Base interactions energy: -381.198 where: short stacking energy: -163.796 Base-Backbone interact. energy: 0.719 local terms energy: -192.368864 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -560.557321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.557321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.705136 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.257 local terms energy: -180.356484 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -579.454995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.515750 (E_RNA) where: Base-Base interactions energy: -388.340 where: short stacking energy: -172.858 Base-Backbone interact. energy: -1.059 local terms energy: -193.117243 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -586.576422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.576422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.748335 (E_RNA) where: Base-Base interactions energy: -406.154 where: short stacking energy: -178.844 Base-Backbone interact. energy: 3.199 local terms energy: -185.792606 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -58.931 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. 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: -492.927578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.927578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.579072 (E_RNA) where: Base-Base interactions energy: -322.771 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.604 local terms energy: -170.203942 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -464.477096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.477096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.001125 (E_RNA) where: Base-Base interactions energy: -318.922 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.917 local terms energy: -151.161535 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -408.993335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.993335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.379570 (E_RNA) where: Base-Base interactions energy: -270.319 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.220 local terms energy: -141.840477 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 3.386 (S_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: 214 Temperature: 0.900000 Total energy: -647.864102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.864102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.538054 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -184.898 Base-Backbone interact. energy: -0.513 local terms energy: -214.088443 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. 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: -630.477743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.477743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.040917 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -178.364 Base-Backbone interact. energy: -0.890 local terms energy: -212.292833 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 2.563 (S_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: 214 Temperature: 1.000000 Total energy: -614.601766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.601766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.344855 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -176.465 Base-Backbone interact. energy: 0.008 local terms energy: -208.481091 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -572.252945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.252945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448499 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.892 local terms energy: -194.467577 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -562.928077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.928077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542892 (E_RNA) where: Base-Base interactions energy: -379.096 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.360 local terms energy: -187.086763 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -571.773683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.773683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.087896 (E_RNA) where: Base-Base interactions energy: -402.484 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.508 local terms energy: -170.096265 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 1.314 (S_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: 214 Temperature: 1.200000 Total energy: -560.593237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.593237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004983 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.180 local terms energy: -194.428021 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. 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: -478.974870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.974870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.665440 (E_RNA) where: Base-Base interactions energy: -313.241 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.277 local terms energy: -166.147830 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -500.047747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.047747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.702275 (E_RNA) where: Base-Base interactions energy: -343.785 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.839 local terms energy: -157.078897 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -404.245831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.245831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.701972 (E_RNA) where: Base-Base interactions energy: -253.384 where: short stacking energy: -97.765 Base-Backbone interact. energy: -1.593 local terms energy: -152.725199 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 3.456 (S_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: 215 Temperature: 0.900000 Total energy: -641.294183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.294183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.864021 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -195.013 Base-Backbone interact. energy: -1.926 local terms energy: -210.112699 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -60.042 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -633.857568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.857568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.964930 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -180.137 Base-Backbone interact. energy: -0.890 local terms energy: -210.686694 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -58.404 Dist. restrs. and SS energy: 2.107 (S_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: 215 Temperature: 1.000000 Total energy: -622.227704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.227704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.748961 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -188.295 Base-Backbone interact. energy: -0.308 local terms energy: -205.959426 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -583.002008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.002008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.897044 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.141 local terms energy: -200.672972 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -573.638740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.638740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597463 (E_RNA) where: Base-Base interactions energy: -402.068 where: short stacking energy: -177.045 Base-Backbone interact. energy: 0.148 local terms energy: -172.677597 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.959 (S_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: 215 Temperature: 1.150000 Total energy: -558.924707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.924707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.898077 (E_RNA) where: Base-Base interactions energy: -371.321 where: short stacking energy: -153.472 Base-Backbone interact. energy: 0.867 local terms energy: -189.444136 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. 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: -531.463686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.463686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.017364 (E_RNA) where: Base-Base interactions energy: -359.627 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.442 local terms energy: -173.947864 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 2.554 (S_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: 215 Temperature: 1.250000 Total energy: -518.349616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.349616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.726683 (E_RNA) where: Base-Base interactions energy: -352.456 where: short stacking energy: -148.780 Base-Backbone interact. energy: -1.142 local terms energy: -172.128744 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 7.377 (S_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: 215 Temperature: 1.300000 Total energy: -459.339597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.339597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.388605 (E_RNA) where: Base-Base interactions energy: -314.362 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.226 local terms energy: -151.800362 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -424.509649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.509649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.318414 (E_RNA) where: Base-Base interactions energy: -272.743 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.506 local terms energy: -153.069546 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -661.246718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.246718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.527009 (E_RNA) where: Base-Base interactions energy: -455.007 where: short stacking energy: -204.244 Base-Backbone interact. energy: -0.554 local terms energy: -206.966199 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -62.950 Dist. restrs. and SS energy: 1.280 (S_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: 216 Temperature: 0.950000 Total energy: -645.597691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.597691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.121388 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -200.773 Base-Backbone interact. energy: -0.112 local terms energy: -214.732970 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: 2.524 (S_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: 216 Temperature: 1.000000 Total energy: -628.346161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.346161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.643180 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -187.718 Base-Backbone interact. energy: -0.539 local terms energy: -193.330364 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -573.244530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.191003 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.891 local terms energy: -181.158308 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -575.666559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.666559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227620 (E_RNA) where: Base-Base interactions energy: -385.919 where: short stacking energy: -180.377 Base-Backbone interact. energy: -0.207 local terms energy: -190.102021 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -564.258673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.483328 (E_RNA) where: Base-Base interactions energy: -378.021 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.114 local terms energy: -186.347923 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -530.014938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.014938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.606957 (E_RNA) where: Base-Base interactions energy: -369.613 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.371 local terms energy: -162.623294 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 2.592 (S_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: 216 Temperature: 1.250000 Total energy: -548.719049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.719049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475705 (E_RNA) where: Base-Base interactions energy: -377.980 where: short stacking energy: -170.474 Base-Backbone interact. energy: 0.085 local terms energy: -173.581436 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 2.757 (S_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: 216 Temperature: 1.300000 Total energy: -507.795294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.795294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.611597 (E_RNA) where: Base-Base interactions energy: -358.754 where: short stacking energy: -142.883 Base-Backbone interact. energy: 0.471 local terms energy: -151.327864 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -418.880115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.880115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.597316 (E_RNA) where: Base-Base interactions energy: -273.884 where: short stacking energy: -109.877 Base-Backbone interact. energy: 0.105 local terms energy: -147.818034 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -645.017434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.017434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.752913 (E_RNA) where: Base-Base interactions energy: -445.070 where: short stacking energy: -197.432 Base-Backbone interact. energy: -0.137 local terms energy: -201.545783 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -58.106 Dist. restrs. and SS energy: 1.735 (S_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: 217 Temperature: 0.950000 Total energy: -643.150398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.150398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.837911 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -186.656 Base-Backbone interact. energy: 0.302 local terms energy: -212.744797 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -59.566 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -611.719191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.719191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.353905 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.143 local terms energy: -206.773432 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 1.635 (S_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: 217 Temperature: 1.050000 Total energy: -601.321991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.321991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.439630 (E_RNA) where: Base-Base interactions energy: -403.078 where: short stacking energy: -184.392 Base-Backbone interact. energy: -0.880 local terms energy: -199.482375 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -560.439000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.439000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.865132 (E_RNA) where: Base-Base interactions energy: -371.375 where: short stacking energy: -179.349 Base-Backbone interact. energy: 0.718 local terms energy: -195.208516 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -53.980 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -568.446578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154257 (E_RNA) where: Base-Base interactions energy: -390.136 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.277 local terms energy: -180.740955 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -54.332 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -560.071024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.071024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.639928 (E_RNA) where: Base-Base interactions energy: -384.255 where: short stacking energy: -167.268 Base-Backbone interact. energy: -1.005 local terms energy: -177.379661 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. 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: -513.526960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.526960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.757855 (E_RNA) where: Base-Base interactions energy: -345.961 where: short stacking energy: -150.458 Base-Backbone interact. energy: 0.058 local terms energy: -171.855041 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 4.231 (S_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: 217 Temperature: 1.300000 Total energy: -501.458484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.458484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.050000 (E_RNA) where: Base-Base interactions energy: -350.002 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.175 local terms energy: -155.873862 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -411.358677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.358677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.532371 (E_RNA) where: Base-Base interactions energy: -285.944 where: short stacking energy: -122.985 Base-Backbone interact. energy: 2.824 local terms energy: -133.412880 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. 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: -662.166490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.166490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.499695 (E_RNA) where: Base-Base interactions energy: -450.718 where: short stacking energy: -197.837 Base-Backbone interact. energy: -0.909 local terms energy: -212.873028 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 2.333 (S_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: 218 Temperature: 0.950000 Total energy: -638.474357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.474357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.662106 (E_RNA) where: Base-Base interactions energy: -436.620 where: short stacking energy: -194.944 Base-Backbone interact. energy: -0.802 local terms energy: -203.239964 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: 2.188 (S_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: -614.869532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.869532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.583147 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -181.776 Base-Backbone interact. energy: -0.274 local terms energy: -199.560113 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -600.153765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.153765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.981896 (E_RNA) where: Base-Base interactions energy: -415.186 where: short stacking energy: -182.592 Base-Backbone interact. energy: -0.092 local terms energy: -187.703124 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -55.985 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -592.809666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.809666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.535118 (E_RNA) where: Base-Base interactions energy: -406.952 where: short stacking energy: -174.162 Base-Backbone interact. energy: -0.065 local terms energy: -188.518041 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -565.577278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.577278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.269884 (E_RNA) where: Base-Base interactions energy: -392.338 where: short stacking energy: -168.041 Base-Backbone interact. energy: -1.097 local terms energy: -173.835085 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -572.709949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.981213 (E_RNA) where: Base-Base interactions energy: -387.969 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.190 local terms energy: -185.822224 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -538.402568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.402568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.215781 (E_RNA) where: Base-Base interactions energy: -363.342 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.061 local terms energy: -176.812679 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -463.034570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.034570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.123615 (E_RNA) where: Base-Base interactions energy: -316.050 where: short stacking energy: -133.922 Base-Backbone interact. energy: 0.091 local terms energy: -148.165029 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -455.872459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.872459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.741617 (E_RNA) where: Base-Base interactions energy: -307.477 where: short stacking energy: -133.532 Base-Backbone interact. energy: -0.863 local terms energy: -151.401478 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. 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: -658.577266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.577266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.600199 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -200.164 Base-Backbone interact. energy: -0.493 local terms energy: -215.818330 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -62.383 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -637.441009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.441009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.392385 (E_RNA) where: Base-Base interactions energy: -424.587 where: short stacking energy: -184.578 Base-Backbone interact. energy: -0.027 local terms energy: -214.778929 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: 1.951 (S_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: 219 Temperature: 1.000000 Total energy: -624.572615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.572615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.699777 (E_RNA) where: Base-Base interactions energy: -415.882 where: short stacking energy: -188.983 Base-Backbone interact. energy: -0.338 local terms energy: -210.479848 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -589.647379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986136 (E_RNA) where: Base-Base interactions energy: -407.162 where: short stacking energy: -173.551 Base-Backbone interact. energy: -0.414 local terms energy: -182.409728 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -591.633063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.582252 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.705 local terms energy: -202.642395 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -558.546827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.546827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.109102 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.022 local terms energy: -181.362541 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -539.106733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.106733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.900724 (E_RNA) where: Base-Base interactions energy: -366.193 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.571 local terms energy: -175.137610 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 2.794 (S_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: 219 Temperature: 1.250000 Total energy: -534.760063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.760063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.259866 (E_RNA) where: Base-Base interactions energy: -367.217 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.557 local terms energy: -170.486025 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -504.083228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.299665 (E_RNA) where: Base-Base interactions energy: -346.242 where: short stacking energy: -143.522 Base-Backbone interact. energy: 1.738 local terms energy: -159.795409 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -482.736389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.736389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.452162 (E_RNA) where: Base-Base interactions energy: -314.862 where: short stacking energy: -132.506 Base-Backbone interact. energy: 4.502 local terms energy: -173.091288 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -662.688958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.688958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.098356 (E_RNA) where: Base-Base interactions energy: -439.736 where: short stacking energy: -206.783 Base-Backbone interact. energy: -0.503 local terms energy: -225.859483 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -654.294795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.294795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.018027 (E_RNA) where: Base-Base interactions energy: -443.857 where: short stacking energy: -203.781 Base-Backbone interact. energy: -0.018 local terms energy: -212.143007 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -61.527 Dist. restrs. and SS energy: 1.723 (S_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: 220 Temperature: 1.000000 Total energy: -631.994882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.994882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.710931 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -198.872 Base-Backbone interact. energy: -0.150 local terms energy: -207.519130 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -598.145142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.145142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.882881 (E_RNA) where: Base-Base interactions energy: -408.527 where: short stacking energy: -180.059 Base-Backbone interact. energy: -0.962 local terms energy: -190.394596 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. 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: -567.966174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.966174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856516 (E_RNA) where: Base-Base interactions energy: -383.605 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.031 local terms energy: -187.219936 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -587.046131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.620448 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -175.271 Base-Backbone interact. energy: -0.110 local terms energy: -193.218703 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -55.863 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -495.603984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.603984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.442704 (E_RNA) where: Base-Base interactions energy: -336.977 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.384 local terms energy: -164.082037 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. 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: -530.501415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.501415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.245754 (E_RNA) where: Base-Base interactions energy: -372.252 where: short stacking energy: -150.752 Base-Backbone interact. energy: -1.764 local terms energy: -159.228955 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -491.593036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.593036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.582391 (E_RNA) where: Base-Base interactions energy: -315.885 where: short stacking energy: -135.445 Base-Backbone interact. energy: 1.252 local terms energy: -179.949373 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -446.007098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.007098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.769387 (E_RNA) where: Base-Base interactions energy: -302.405 where: short stacking energy: -122.607 Base-Backbone interact. energy: -1.084 local terms energy: -144.280855 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -656.990997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.990997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.353064 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -200.955 Base-Backbone interact. energy: -0.527 local terms energy: -216.676419 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: 2.362 (S_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: 221 Temperature: 0.950000 Total energy: -632.815206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.815206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.295530 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -192.098 Base-Backbone interact. energy: 0.203 local terms energy: -200.213396 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -617.295444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.295444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.366449 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -193.244 Base-Backbone interact. energy: -0.021 local terms energy: -206.804914 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -59.883 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -590.832532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.832532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.988272 (E_RNA) where: Base-Base interactions energy: -403.093 where: short stacking energy: -181.438 Base-Backbone interact. energy: -0.648 local terms energy: -188.247219 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -583.739942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027834 (E_RNA) where: Base-Base interactions energy: -389.498 where: short stacking energy: -180.797 Base-Backbone interact. energy: -0.035 local terms energy: -196.495301 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -572.948801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.948801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210323 (E_RNA) where: Base-Base interactions energy: -385.613 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.383 local terms energy: -189.214478 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -53.340 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -502.632148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.632148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.618908 (E_RNA) where: Base-Base interactions energy: -341.135 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.150 local terms energy: -168.334121 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -516.144889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.144889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.667216 (E_RNA) where: Base-Base interactions energy: -320.839 where: short stacking energy: -139.469 Base-Backbone interact. energy: 0.325 local terms energy: -199.153201 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 3.522 (S_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: 221 Temperature: 1.300000 Total energy: -517.631920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.631920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.822520 (E_RNA) where: Base-Base interactions energy: -359.212 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.283 local terms energy: -161.326929 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -476.728335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.728335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.202583 (E_RNA) where: Base-Base interactions energy: -331.584 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.202 local terms energy: -150.415753 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. 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: -662.913975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.913975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.516519 (E_RNA) where: Base-Base interactions energy: -448.756 where: short stacking energy: -193.257 Base-Backbone interact. energy: 0.598 local terms energy: -217.358790 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: 2.603 (S_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: -633.303309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.303309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.315713 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -195.068 Base-Backbone interact. energy: -0.720 local terms energy: -207.472624 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: 3.012 (S_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: 222 Temperature: 1.000000 Total energy: -612.404164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.404164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.026159 (E_RNA) where: Base-Base interactions energy: -410.794 where: short stacking energy: -190.609 Base-Backbone interact. energy: -0.089 local terms energy: -203.142246 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -611.888604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.888604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.126736 (E_RNA) where: Base-Base interactions energy: -425.111 where: short stacking energy: -190.466 Base-Backbone interact. energy: 0.546 local terms energy: -189.561196 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -584.021214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.021214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322357 (E_RNA) where: Base-Base interactions energy: -398.590 where: short stacking energy: -176.316 Base-Backbone interact. energy: -0.156 local terms energy: -187.576318 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -603.591127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.591127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.895286 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -191.607 Base-Backbone interact. energy: 0.573 local terms energy: -185.652490 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: 1.304 (S_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: 222 Temperature: 1.200000 Total energy: -498.246428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.246428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.246781 (E_RNA) where: Base-Base interactions energy: -332.567 where: short stacking energy: -134.169 Base-Backbone interact. energy: -0.712 local terms energy: -165.967917 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 1.000 (S_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: 222 Temperature: 1.250000 Total energy: -494.098125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.098125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.726873 (E_RNA) where: Base-Base interactions energy: -339.424 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.852 local terms energy: -157.450597 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -470.876807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.876807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.145913 (E_RNA) where: Base-Base interactions energy: -313.800 where: short stacking energy: -129.512 Base-Backbone interact. energy: 1.976 local terms energy: -161.321886 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 2.269 (S_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: 222 Temperature: 1.350000 Total energy: -461.498671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.498671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.544848 (E_RNA) where: Base-Base interactions energy: -308.098 where: short stacking energy: -142.958 Base-Backbone interact. energy: -1.002 local terms energy: -160.445271 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. 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: -660.711059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.711059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.253587 (E_RNA) where: Base-Base interactions energy: -452.609 where: short stacking energy: -200.557 Base-Backbone interact. energy: 0.173 local terms energy: -210.817811 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 2.543 (S_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: -626.058774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.058774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.894464 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -200.440 Base-Backbone interact. energy: -0.189 local terms energy: -197.286978 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: 2.836 (S_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: 223 Temperature: 1.000000 Total energy: -619.149066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.149066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.240129 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -188.288 Base-Backbone interact. energy: -0.043 local terms energy: -202.395911 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -588.295746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.521986 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -186.000 Base-Backbone interact. energy: -0.014 local terms energy: -188.262130 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -587.228255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.801399 (E_RNA) where: Base-Base interactions energy: -411.303 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.310 local terms energy: -178.189088 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -555.410248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.410248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.160099 (E_RNA) where: Base-Base interactions energy: -378.547 where: short stacking energy: -165.342 Base-Backbone interact. energy: -1.204 local terms energy: -178.409060 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -56.806 Dist. restrs. and SS energy: 2.750 (S_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: 223 Temperature: 1.200000 Total energy: -513.261628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.261628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.743379 (E_RNA) where: Base-Base interactions energy: -338.938 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.506 local terms energy: -174.299338 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -503.604754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.604754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.821211 (E_RNA) where: Base-Base interactions energy: -340.730 where: short stacking energy: -151.030 Base-Backbone interact. energy: -1.205 local terms energy: -166.886895 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 5.216 (S_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: 223 Temperature: 1.300000 Total energy: -456.569141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.569141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.224155 (E_RNA) where: Base-Base interactions energy: -312.292 where: short stacking energy: -118.716 Base-Backbone interact. energy: -1.604 local terms energy: -144.329134 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 1.655 (S_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: 223 Temperature: 1.350000 Total energy: -493.383202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.383202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.802436 (E_RNA) where: Base-Base interactions energy: -339.961 where: short stacking energy: -131.327 Base-Backbone interact. energy: -0.836 local terms energy: -157.004525 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -648.414680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.414680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.970979 (E_RNA) where: Base-Base interactions energy: -448.127 where: short stacking energy: -204.331 Base-Backbone interact. energy: -0.066 local terms energy: -202.778043 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -649.362991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.362991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.000429 (E_RNA) where: Base-Base interactions energy: -451.868 where: short stacking energy: -182.238 Base-Backbone interact. energy: -0.728 local terms energy: -198.404837 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -58.336 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -603.998397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.998397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.051188 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -187.037 Base-Backbone interact. energy: 0.158 local terms energy: -188.086076 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -618.460393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.460393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.537234 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -181.226 Base-Backbone interact. energy: -0.118 local terms energy: -195.705132 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -58.753 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -610.476078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.476078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.777844 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -194.435 Base-Backbone interact. energy: -0.810 local terms energy: -189.490019 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -63.746 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -576.674382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.674382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886668 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.905 local terms energy: -177.952407 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 1.212 (S_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: 224 Temperature: 1.200000 Total energy: -506.316622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.316622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.656676 (E_RNA) where: Base-Base interactions energy: -338.153 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.912 local terms energy: -168.591556 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -500.311021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.311021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.429066 (E_RNA) where: Base-Base interactions energy: -342.036 where: short stacking energy: -144.798 Base-Backbone interact. energy: 7.426 local terms energy: -168.819286 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 3.118 (S_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: 224 Temperature: 1.300000 Total energy: -526.598616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.598616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.257841 (E_RNA) where: Base-Base interactions energy: -364.703 where: short stacking energy: -144.944 Base-Backbone interact. energy: 1.256 local terms energy: -165.811599 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 2.659 (S_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: 224 Temperature: 1.350000 Total energy: -465.777341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.777341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.272352 (E_RNA) where: Base-Base interactions energy: -305.169 where: short stacking energy: -118.348 Base-Backbone interact. energy: 1.204 local terms energy: -164.307767 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -656.649484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.649484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.844974 (E_RNA) where: Base-Base interactions energy: -438.226 where: short stacking energy: -195.644 Base-Backbone interact. energy: 0.010 local terms energy: -220.628809 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -61.977 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -626.253065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.253065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.621946 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -180.279 Base-Backbone interact. energy: 0.870 local terms energy: -208.340348 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -642.499677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.499677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.190629 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -189.057 Base-Backbone interact. energy: -1.239 local terms energy: -210.587683 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -610.885108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.885108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.142266 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -187.138 Base-Backbone interact. energy: -0.205 local terms energy: -183.953376 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: 2.257 (S_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: 225 Temperature: 1.100000 Total energy: -592.892684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912606 (E_RNA) where: Base-Base interactions energy: -397.850 where: short stacking energy: -178.820 Base-Backbone interact. energy: -0.625 local terms energy: -196.438103 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -548.973178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.973178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.156034 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.367 local terms energy: -172.558541 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -567.582533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530423 (E_RNA) where: Base-Base interactions energy: -385.766 where: short stacking energy: -177.228 Base-Backbone interact. energy: -0.299 local terms energy: -184.465754 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -57.167 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. 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: -548.372161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.372161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172481 (E_RNA) where: Base-Base interactions energy: -374.593 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.481 local terms energy: -176.098624 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 2.800 (S_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: 225 Temperature: 1.300000 Total energy: -488.845714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.845714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.938825 (E_RNA) where: Base-Base interactions energy: -324.989 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.560 local terms energy: -164.388994 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 1.093 (S_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: 225 Temperature: 1.350000 Total energy: -495.726963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.726963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.661205 (E_RNA) where: Base-Base interactions energy: -344.601 where: short stacking energy: -152.455 Base-Backbone interact. energy: 1.186 local terms energy: -155.246198 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. 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: -652.250037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.250037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.254232 (E_RNA) where: Base-Base interactions energy: -446.703 where: short stacking energy: -191.625 Base-Backbone interact. energy: -0.725 local terms energy: -206.826364 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -625.836036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.836036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.249452 (E_RNA) where: Base-Base interactions energy: -423.933 where: short stacking energy: -181.865 Base-Backbone interact. energy: 0.609 local terms energy: -204.926121 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -615.119587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.119587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.541435 (E_RNA) where: Base-Base interactions energy: -419.053 where: short stacking energy: -182.059 Base-Backbone interact. energy: -0.645 local terms energy: -197.843535 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -63.285 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -626.740826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.740826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.226581 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -188.503 Base-Backbone interact. energy: -0.151 local terms energy: -197.811664 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 2.486 (S_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: -569.643663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.643663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416316 (E_RNA) where: Base-Base interactions energy: -392.397 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.242 local terms energy: -178.777266 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. 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: -573.411955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.411955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327054 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -179.911 Base-Backbone interact. energy: -0.535 local terms energy: -172.445441 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -55.683 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -562.212248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.212248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267754 (E_RNA) where: Base-Base interactions energy: -372.652 where: short stacking energy: -168.104 Base-Backbone interact. energy: 1.578 local terms energy: -193.193757 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. 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: -539.197732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.197732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.857974 (E_RNA) where: Base-Base interactions energy: -372.751 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.703 local terms energy: -168.404026 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: 2.660 (S_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: 226 Temperature: 1.300000 Total energy: -506.081862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.081862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.925510 (E_RNA) where: Base-Base interactions energy: -338.580 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.444 local terms energy: -168.901613 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 1.844 (S_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: 226 Temperature: 1.350000 Total energy: -471.890116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.890116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.543866 (E_RNA) where: Base-Base interactions energy: -319.760 where: short stacking energy: -134.310 Base-Backbone interact. energy: -1.028 local terms energy: -151.756305 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. 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: -647.169796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.169796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.972079 (E_RNA) where: Base-Base interactions energy: -441.214 where: short stacking energy: -184.519 Base-Backbone interact. energy: -0.308 local terms energy: -207.450206 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -640.836978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.836978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.424109 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -194.037 Base-Backbone interact. energy: -0.452 local terms energy: -205.048967 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -600.843956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.843956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.284195 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -183.015 Base-Backbone interact. energy: -0.427 local terms energy: -198.019647 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -61.202 Dist. restrs. and SS energy: 1.440 (S_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: -587.122242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.122242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.299878 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -171.343 Base-Backbone interact. energy: -1.290 local terms energy: -182.913500 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -591.498641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.703019 (E_RNA) where: Base-Base interactions energy: -399.802 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.382 local terms energy: -193.518458 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -568.027641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.027641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.235247 (E_RNA) where: Base-Base interactions energy: -392.295 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.135 local terms energy: -177.805497 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -558.206586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.278360 (E_RNA) where: Base-Base interactions energy: -361.381 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.090 local terms energy: -199.807194 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. 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: -550.664039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.664039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463192 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.324 local terms energy: -170.463847 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -471.991124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.991124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.075687 (E_RNA) where: Base-Base interactions energy: -310.019 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.113 local terms energy: -163.943497 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 2.085 (S_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: 227 Temperature: 1.350000 Total energy: -442.099645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.099645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.458109 (E_RNA) where: Base-Base interactions energy: -296.774 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.420 local terms energy: -147.263961 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. 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: -649.006996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.006996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.113202 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -203.261 Base-Backbone interact. energy: -0.783 local terms energy: -208.465559 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -64.882 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -621.559941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.559941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.991440 (E_RNA) where: Base-Base interactions energy: -416.386 where: short stacking energy: -170.719 Base-Backbone interact. energy: -0.949 local terms energy: -206.656509 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 2.431 (S_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: -628.021482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.021482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.165270 (E_RNA) where: Base-Base interactions energy: -431.396 where: short stacking energy: -185.358 Base-Backbone interact. energy: -0.095 local terms energy: -198.675038 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -597.990970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086644 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -185.123 Base-Backbone interact. energy: -1.487 local terms energy: -175.003391 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. 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: -574.472540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.483778 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -177.967 Base-Backbone interact. energy: 0.478 local terms energy: -168.062612 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 3.011 (S_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: 228 Temperature: 1.150000 Total energy: -569.311313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.311313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.260782 (E_RNA) where: Base-Base interactions energy: -378.686 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.476 local terms energy: -192.098960 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. 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: -567.240936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.240936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577104 (E_RNA) where: Base-Base interactions energy: -391.382 where: short stacking energy: -159.057 Base-Backbone interact. energy: 0.266 local terms energy: -178.461194 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 2.336 (S_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: 228 Temperature: 1.250000 Total energy: -552.527118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.527118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.005255 (E_RNA) where: Base-Base interactions energy: -369.461 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.053 local terms energy: -186.490923 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -460.912964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.912964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.742696 (E_RNA) where: Base-Base interactions energy: -308.372 where: short stacking energy: -128.812 Base-Backbone interact. energy: -0.737 local terms energy: -153.633591 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 1.830 (S_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: 228 Temperature: 1.350000 Total energy: -459.392346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.392346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.522237 (E_RNA) where: Base-Base interactions energy: -302.767 where: short stacking energy: -125.832 Base-Backbone interact. energy: -0.059 local terms energy: -157.696774 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. 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: -644.588441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.588441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.177663 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -199.503 Base-Backbone interact. energy: -0.610 local terms energy: -214.981552 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -642.278992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.278992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.703580 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -190.950 Base-Backbone interact. energy: -0.188 local terms energy: -216.995297 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -626.231254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.231254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.131206 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -198.093 Base-Backbone interact. energy: -0.482 local terms energy: -200.363758 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -607.093593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.093593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.507720 (E_RNA) where: Base-Base interactions energy: -409.322 where: short stacking energy: -179.633 Base-Backbone interact. energy: -2.005 local terms energy: -197.180953 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. 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: -576.210034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.210034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218176 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.115 local terms energy: -192.542924 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -583.589124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.589124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.891867 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.953 local terms energy: -180.997372 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 2.303 (S_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: 229 Temperature: 1.200000 Total energy: -553.753719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.753719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.479757 (E_RNA) where: Base-Base interactions energy: -368.540 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.111 local terms energy: -187.828347 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 2.726 (S_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: 229 Temperature: 1.250000 Total energy: -516.729463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.729463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.486436 (E_RNA) where: Base-Base interactions energy: -352.370 where: short stacking energy: -137.039 Base-Backbone interact. energy: -1.146 local terms energy: -164.970304 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 1.757 (S_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: 229 Temperature: 1.300000 Total energy: -458.666016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.666016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.517182 (E_RNA) where: Base-Base interactions energy: -300.388 where: short stacking energy: -134.218 Base-Backbone interact. energy: 2.003 local terms energy: -165.132468 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 4.851 (S_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: 229 Temperature: 1.350000 Total energy: -455.516380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.516380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.525311 (E_RNA) where: Base-Base interactions energy: -302.822 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.198 local terms energy: -159.505719 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -647.458961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.458961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.963776 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -198.234 Base-Backbone interact. energy: -0.135 local terms energy: -219.552040 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: 2.505 (S_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: 230 Temperature: 0.950000 Total energy: -632.699968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.699968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.406935 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -194.088 Base-Backbone interact. energy: -0.848 local terms energy: -202.199965 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -63.169 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -609.030398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.030398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739213 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -183.966 Base-Backbone interact. energy: -0.530 local terms energy: -191.048565 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -619.550930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.550930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.290193 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -188.661 Base-Backbone interact. energy: -0.601 local terms energy: -203.288448 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -63.694 Dist. restrs. and SS energy: 2.739 (S_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: 230 Temperature: 1.100000 Total energy: -593.511445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.511445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219821 (E_RNA) where: Base-Base interactions energy: -393.556 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.126 local terms energy: -201.538442 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -57.575 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -564.027418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.027418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.710434 (E_RNA) where: Base-Base interactions energy: -398.760 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.001 local terms energy: -166.949441 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -572.032608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.032608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.624246 (E_RNA) where: Base-Base interactions energy: -397.036 where: short stacking energy: -167.677 Base-Backbone interact. energy: -1.078 local terms energy: -175.510321 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -504.725265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.725265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.861817 (E_RNA) where: Base-Base interactions energy: -333.146 where: short stacking energy: -137.035 Base-Backbone interact. energy: 1.631 local terms energy: -174.347130 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 1.137 (S_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: 230 Temperature: 1.300000 Total energy: -466.504577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.504577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.879507 (E_RNA) where: Base-Base interactions energy: -319.075 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.507 local terms energy: -151.297129 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 4.375 (S_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: 230 Temperature: 1.350000 Total energy: -413.982514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.982514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.716366 (E_RNA) where: Base-Base interactions energy: -286.908 where: short stacking energy: -103.509 Base-Backbone interact. energy: 0.288 local terms energy: -129.095719 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -650.812844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.812844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.363502 (E_RNA) where: Base-Base interactions energy: -432.276 where: short stacking energy: -196.463 Base-Backbone interact. energy: -0.065 local terms energy: -221.023123 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -628.962771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.962771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.352269 (E_RNA) where: Base-Base interactions energy: -417.836 where: short stacking energy: -182.518 Base-Backbone interact. energy: 0.332 local terms energy: -213.848160 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -60.809 Dist. restrs. and SS energy: 2.389 (S_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: 231 Temperature: 1.000000 Total energy: -610.437603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.437603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.988971 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.644 local terms energy: -205.182801 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -619.883735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.883735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.375803 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -186.423 Base-Backbone interact. energy: -0.825 local terms energy: -199.011210 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 4.492 (S_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: 231 Temperature: 1.100000 Total energy: -583.586663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.922615 (E_RNA) where: Base-Base interactions energy: -394.851 where: short stacking energy: -178.944 Base-Backbone interact. energy: -0.097 local terms energy: -190.974039 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -577.385439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.385439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151756 (E_RNA) where: Base-Base interactions energy: -384.887 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.573 local terms energy: -194.691409 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 2.766 (S_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: 231 Temperature: 1.200000 Total energy: -566.783240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.783240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.426306 (E_RNA) where: Base-Base interactions energy: -370.678 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.259 local terms energy: -197.489465 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -56.983 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -489.804067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.804067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.787114 (E_RNA) where: Base-Base interactions energy: -342.895 where: short stacking energy: -137.941 Base-Backbone interact. energy: -0.137 local terms energy: -148.755531 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -445.995950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.995950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.371638 (E_RNA) where: Base-Base interactions energy: -312.002 where: short stacking energy: -127.202 Base-Backbone interact. energy: 2.099 local terms energy: -141.468108 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 5.376 (S_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: 231 Temperature: 1.350000 Total energy: -429.355286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.355286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.354085 (E_RNA) where: Base-Base interactions energy: -279.786 where: short stacking energy: -129.233 Base-Backbone interact. energy: 1.405 local terms energy: -154.973431 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -648.971994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.971994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.770862 (E_RNA) where: Base-Base interactions energy: -444.409 where: short stacking energy: -210.046 Base-Backbone interact. energy: -0.832 local terms energy: -207.529896 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -630.873055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.873055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.484243 (E_RNA) where: Base-Base interactions energy: -442.557 where: short stacking energy: -184.104 Base-Backbone interact. energy: -1.182 local terms energy: -189.745509 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 2.611 (S_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: 232 Temperature: 1.000000 Total energy: -620.995331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.995331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.802445 (E_RNA) where: Base-Base interactions energy: -433.540 where: short stacking energy: -182.142 Base-Backbone interact. energy: -0.087 local terms energy: -190.175153 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -614.369441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.369441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.180616 (E_RNA) where: Base-Base interactions energy: -425.267 where: short stacking energy: -183.752 Base-Backbone interact. energy: 2.034 local terms energy: -192.948324 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 1.811 (S_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: 232 Temperature: 1.100000 Total energy: -587.553760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.553760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.712778 (E_RNA) where: Base-Base interactions energy: -399.091 where: short stacking energy: -180.792 Base-Backbone interact. energy: -0.045 local terms energy: -190.575893 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -58.192 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. 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: -587.501705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.501705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.668262 (E_RNA) where: Base-Base interactions energy: -408.785 where: short stacking energy: -167.583 Base-Backbone interact. energy: 0.131 local terms energy: -181.014276 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 2.167 (S_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: 232 Temperature: 1.200000 Total energy: -564.092112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.816276 (E_RNA) where: Base-Base interactions energy: -391.501 where: short stacking energy: -170.559 Base-Backbone interact. energy: 0.870 local terms energy: -174.185589 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -523.611442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.611442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.328130 (E_RNA) where: Base-Base interactions energy: -357.074 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.204 local terms energy: -168.049549 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -457.784568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.784568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.009855 (E_RNA) where: Base-Base interactions energy: -322.426 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.532 local terms energy: -141.052334 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 6.225 (S_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: 232 Temperature: 1.350000 Total energy: -461.901331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.901331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.063041 (E_RNA) where: Base-Base interactions energy: -290.174 where: short stacking energy: -112.088 Base-Backbone interact. energy: -0.322 local terms energy: -174.567028 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -648.508605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.508605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.227370 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -200.046 Base-Backbone interact. energy: -0.580 local terms energy: -216.132827 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -61.102 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -623.100659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.100659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.563974 (E_RNA) where: Base-Base interactions energy: -415.813 where: short stacking energy: -184.936 Base-Backbone interact. energy: -0.735 local terms energy: -209.015750 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: 2.463 (S_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: 233 Temperature: 1.000000 Total energy: -598.743881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.743881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.713513 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.083 local terms energy: -203.544347 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -576.482063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.482063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.793102 (E_RNA) where: Base-Base interactions energy: -381.184 where: short stacking energy: -157.182 Base-Backbone interact. energy: 0.394 local terms energy: -198.002317 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -609.612140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.612140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.163964 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -182.057 Base-Backbone interact. energy: -1.701 local terms energy: -177.920086 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 1.552 (S_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: 233 Temperature: 1.150000 Total energy: -582.386293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.386293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.617661 (E_RNA) where: Base-Base interactions energy: -383.657 where: short stacking energy: -177.104 Base-Backbone interact. energy: -0.481 local terms energy: -201.478769 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -551.677315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.677315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.680405 (E_RNA) where: Base-Base interactions energy: -367.759 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.691 local terms energy: -185.229954 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 2.003 (S_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: 233 Temperature: 1.250000 Total energy: -543.137139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.137139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.762627 (E_RNA) where: Base-Base interactions energy: -359.838 where: short stacking energy: -153.163 Base-Backbone interact. energy: -1.266 local terms energy: -184.659286 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -54.566 Dist. restrs. and SS energy: 2.625 (S_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: 233 Temperature: 1.300000 Total energy: -413.552993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.552993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.070679 (E_RNA) where: Base-Base interactions energy: -269.696 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.770 local terms energy: -147.604840 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 4.518 (S_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: 233 Temperature: 1.350000 Total energy: -451.819101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.819101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.113467 (E_RNA) where: Base-Base interactions energy: -305.142 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.762 local terms energy: -148.209478 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -639.429680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.429680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.128960 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -200.752 Base-Backbone interact. energy: -0.218 local terms energy: -198.447065 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -60.761 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -634.745460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.745460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.026863 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -190.084 Base-Backbone interact. energy: -0.959 local terms energy: -207.577886 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -60.310 Dist. restrs. and SS energy: 1.281 (S_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: 234 Temperature: 1.000000 Total energy: -592.786429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.786429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.656876 (E_RNA) where: Base-Base interactions energy: -398.078 where: short stacking energy: -189.161 Base-Backbone interact. energy: -0.859 local terms energy: -197.719861 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -587.006181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.006181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831421 (E_RNA) where: Base-Base interactions energy: -395.843 where: short stacking energy: -174.520 Base-Backbone interact. energy: -0.075 local terms energy: -193.913830 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -608.646539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.646539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.998056 (E_RNA) where: Base-Base interactions energy: -406.362 where: short stacking energy: -185.242 Base-Backbone interact. energy: -0.608 local terms energy: -202.027596 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -585.388150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.388150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.184957 (E_RNA) where: Base-Base interactions energy: -412.669 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.336 local terms energy: -174.179505 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -55.020 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -551.806050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.806050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.383599 (E_RNA) where: Base-Base interactions energy: -368.912 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.246 local terms energy: -184.225798 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 1.578 (S_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: 234 Temperature: 1.250000 Total energy: -513.041026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.041026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.234737 (E_RNA) where: Base-Base interactions energy: -360.718 where: short stacking energy: -140.793 Base-Backbone interact. energy: 0.682 local terms energy: -156.199171 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 3.194 (S_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: 234 Temperature: 1.300000 Total energy: -443.697745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.697745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.525001 (E_RNA) where: Base-Base interactions energy: -308.164 where: short stacking energy: -116.505 Base-Backbone interact. energy: 3.225 local terms energy: -139.586289 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.827 (S_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: 234 Temperature: 1.350000 Total energy: -415.169269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.169269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.107536 (E_RNA) where: Base-Base interactions energy: -272.621 where: short stacking energy: -114.292 Base-Backbone interact. energy: -0.765 local terms energy: -143.721226 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -660.349647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.349647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.197000 (E_RNA) where: Base-Base interactions energy: -440.992 where: short stacking energy: -204.068 Base-Backbone interact. energy: -0.723 local terms energy: -219.481285 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -629.453261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.453261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.944294 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -191.825 Base-Backbone interact. energy: -0.156 local terms energy: -219.902375 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: 2.491 (S_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: 235 Temperature: 1.000000 Total energy: -603.277095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.277095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.990954 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -191.479 Base-Backbone interact. energy: -0.213 local terms energy: -187.711729 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -602.287255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.287255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.997563 (E_RNA) where: Base-Base interactions energy: -405.119 where: short stacking energy: -181.635 Base-Backbone interact. energy: -0.606 local terms energy: -198.271870 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 1.710 (S_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: 235 Temperature: 1.100000 Total energy: -585.757420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.757420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536282 (E_RNA) where: Base-Base interactions energy: -392.479 where: short stacking energy: -177.130 Base-Backbone interact. energy: -0.983 local terms energy: -195.073893 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -559.640408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.640408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.275816 (E_RNA) where: Base-Base interactions energy: -383.369 where: short stacking energy: -168.423 Base-Backbone interact. energy: 0.359 local terms energy: -179.265878 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 2.635 (S_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: 235 Temperature: 1.200000 Total energy: -563.525838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.525838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.786696 (E_RNA) where: Base-Base interactions energy: -368.699 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.107 local terms energy: -197.980668 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 3.261 (S_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: 235 Temperature: 1.250000 Total energy: -531.946188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.946188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.530610 (E_RNA) where: Base-Base interactions energy: -355.195 where: short stacking energy: -156.730 Base-Backbone interact. energy: 2.279 local terms energy: -181.614451 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 2.584 (S_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: 235 Temperature: 1.300000 Total energy: -499.874673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.874673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.764064 (E_RNA) where: Base-Base interactions energy: -338.322 where: short stacking energy: -133.374 Base-Backbone interact. energy: -1.410 local terms energy: -163.032402 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 2.889 (S_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: 235 Temperature: 1.350000 Total energy: -425.774604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.774604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.590304 (E_RNA) where: Base-Base interactions energy: -291.818 where: short stacking energy: -124.033 Base-Backbone interact. energy: -1.968 local terms energy: -133.804055 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -653.812480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.812480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.365473 (E_RNA) where: Base-Base interactions energy: -445.209 where: short stacking energy: -206.397 Base-Backbone interact. energy: 0.041 local terms energy: -211.198041 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -619.736425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.736425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.492918 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.498 local terms energy: -196.320844 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: 1.756 (S_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: 236 Temperature: 1.000000 Total energy: -607.435645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.435645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.234085 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -184.559 Base-Backbone interact. energy: -0.112 local terms energy: -194.940861 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -608.807339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.807339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.885298 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -186.945 Base-Backbone interact. energy: -0.483 local terms energy: -199.025781 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. 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: -594.128373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.128373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.285383 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -179.527 Base-Backbone interact. energy: -0.506 local terms energy: -193.003424 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 2.157 (S_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: 236 Temperature: 1.150000 Total energy: -575.945459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.945459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.856753 (E_RNA) where: Base-Base interactions energy: -388.024 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.195 local terms energy: -189.637291 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -565.541508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.541508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.273288 (E_RNA) where: Base-Base interactions energy: -355.785 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.303 local terms energy: -211.185181 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 1.732 (S_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: 236 Temperature: 1.250000 Total energy: -552.295159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.295159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.169418 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -168.564 Base-Backbone interact. energy: 0.109 local terms energy: -166.306459 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 2.874 (S_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: 236 Temperature: 1.300000 Total energy: -479.061045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.061045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.040457 (E_RNA) where: Base-Base interactions energy: -329.678 where: short stacking energy: -145.413 Base-Backbone interact. energy: 1.955 local terms energy: -152.317134 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.979 (S_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: 236 Temperature: 1.350000 Total energy: -432.341429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.341429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.272485 (E_RNA) where: Base-Base interactions energy: -282.384 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.387 local terms energy: -151.501390 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -655.150152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.150152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.487796 (E_RNA) where: Base-Base interactions energy: -455.122 where: short stacking energy: -209.606 Base-Backbone interact. energy: -1.060 local terms energy: -201.304838 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -64.041 Dist. restrs. and SS energy: 2.338 (S_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: -649.427567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.427567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.392404 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -197.636 Base-Backbone interact. energy: -1.023 local terms energy: -215.302656 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -618.697100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.697100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.321702 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -190.692 Base-Backbone interact. energy: 0.313 local terms energy: -195.518668 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. 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: -606.657080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.657080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.575771 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -183.702 Base-Backbone interact. energy: -0.778 local terms energy: -192.583792 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -581.457490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.457490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.854821 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -154.218 Base-Backbone interact. energy: 2.837 local terms energy: -182.891707 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 2.397 (S_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: 237 Temperature: 1.150000 Total energy: -575.652852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.652852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321105 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -183.757 Base-Backbone interact. energy: -1.120 local terms energy: -181.395759 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -558.934710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.934710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237612 (E_RNA) where: Base-Base interactions energy: -372.437 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.222 local terms energy: -187.578076 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 1.303 (S_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: 237 Temperature: 1.250000 Total energy: -565.283309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153279 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.174 local terms energy: -190.132595 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -57.314 Dist. restrs. and SS energy: 0.870 (S_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: 237 Temperature: 1.300000 Total energy: -470.664720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.664720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.355781 (E_RNA) where: Base-Base interactions energy: -302.225 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.122 local terms energy: -169.007921 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.691 (S_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: 237 Temperature: 1.350000 Total energy: -456.696418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.696418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.712870 (E_RNA) where: Base-Base interactions energy: -300.189 where: short stacking energy: -123.659 Base-Backbone interact. energy: 1.872 local terms energy: -159.395129 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -657.188809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.188809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.478641 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -193.797 Base-Backbone interact. energy: -1.322 local terms energy: -220.251333 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -646.168589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.168589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.263744 (E_RNA) where: Base-Base interactions energy: -445.470 where: short stacking energy: -199.490 Base-Backbone interact. energy: -0.874 local terms energy: -201.919333 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -610.806471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.806471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.324378 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -189.121 Base-Backbone interact. energy: 0.007 local terms energy: -198.124133 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. 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: -599.704340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.673096 (E_RNA) where: Base-Base interactions energy: -412.612 where: short stacking energy: -185.002 Base-Backbone interact. energy: -0.584 local terms energy: -188.477302 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -600.060706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.060706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.792892 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -182.054 Base-Backbone interact. energy: -2.035 local terms energy: -195.522777 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 1.732 (S_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: 238 Temperature: 1.150000 Total energy: -568.638059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.638059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.058032 (E_RNA) where: Base-Base interactions energy: -380.810 where: short stacking energy: -178.104 Base-Backbone interact. energy: -0.235 local terms energy: -190.012901 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -568.140285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.578485 (E_RNA) where: Base-Base interactions energy: -396.461 where: short stacking energy: -172.746 Base-Backbone interact. energy: 0.693 local terms energy: -174.810683 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -57.995 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. 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: -529.541378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.541378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.608181 (E_RNA) where: Base-Base interactions energy: -362.706 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.672 local terms energy: -168.230113 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 2.067 (S_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: 238 Temperature: 1.300000 Total energy: -485.888337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.888337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.333672 (E_RNA) where: Base-Base interactions energy: -331.856 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.298 local terms energy: -156.180357 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 2.445 (S_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: 238 Temperature: 1.350000 Total energy: -436.632374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.632374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.928518 (E_RNA) where: Base-Base interactions energy: -292.489 where: short stacking energy: -133.517 Base-Backbone interact. energy: -0.470 local terms energy: -146.969063 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -658.522060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.522060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.340353 (E_RNA) where: Base-Base interactions energy: -449.979 where: short stacking energy: -199.770 Base-Backbone interact. energy: -0.760 local terms energy: -209.601270 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -61.193 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -640.693269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.693269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.903148 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -186.400 Base-Backbone interact. energy: -0.732 local terms energy: -202.267638 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -612.504434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.504434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.941792 (E_RNA) where: Base-Base interactions energy: -402.342 where: short stacking energy: -191.642 Base-Backbone interact. energy: -0.930 local terms energy: -211.670056 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -62.055 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -615.515519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.515519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.182120 (E_RNA) where: Base-Base interactions energy: -413.020 where: short stacking energy: -191.183 Base-Backbone interact. energy: -0.593 local terms energy: -203.569155 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. 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: -589.170584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.170584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618515 (E_RNA) where: Base-Base interactions energy: -394.204 where: short stacking energy: -178.478 Base-Backbone interact. energy: -0.984 local terms energy: -196.430522 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. 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: -570.968022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.968022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514199 (E_RNA) where: Base-Base interactions energy: -378.543 where: short stacking energy: -168.258 Base-Backbone interact. energy: -2.477 local terms energy: -191.494358 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 1.546 (S_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: 239 Temperature: 1.200000 Total energy: -558.497883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.497883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.117461 (E_RNA) where: Base-Base interactions energy: -380.585 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.156 local terms energy: -181.375599 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. 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: -570.361700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.013501 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.899 local terms energy: -190.768818 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -519.312615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.312615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.073576 (E_RNA) where: Base-Base interactions energy: -353.652 where: short stacking energy: -144.835 Base-Backbone interact. energy: 7.307 local terms energy: -178.728373 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 5.761 (S_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: 239 Temperature: 1.350000 Total energy: -459.908806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.908806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.712347 (E_RNA) where: Base-Base interactions energy: -308.074 where: short stacking energy: -125.302 Base-Backbone interact. energy: -0.474 local terms energy: -152.164530 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. 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: -655.840916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.840916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.419147 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -201.887 Base-Backbone interact. energy: -0.027 local terms energy: -223.135948 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -64.570 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -639.475963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.475963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.665743 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -192.847 Base-Backbone interact. energy: -0.028 local terms energy: -202.954870 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -613.616729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.616729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.634950 (E_RNA) where: Base-Base interactions energy: -417.689 where: short stacking energy: -182.200 Base-Backbone interact. energy: -1.519 local terms energy: -197.426792 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -621.006772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.006772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.276813 (E_RNA) where: Base-Base interactions energy: -425.434 where: short stacking energy: -177.595 Base-Backbone interact. energy: -0.120 local terms energy: -197.722771 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -60.037 Dist. restrs. and SS energy: 2.270 (S_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: 240 Temperature: 1.100000 Total energy: -591.529878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.574297 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.647 local terms energy: -185.047967 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -565.567753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.567753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572864 (E_RNA) where: Base-Base interactions energy: -387.326 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.393 local terms energy: -180.854452 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. 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: -565.089022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.089022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.592665 (E_RNA) where: Base-Base interactions energy: -378.638 where: short stacking energy: -156.951 Base-Backbone interact. energy: 1.807 local terms energy: -190.762167 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -563.825752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.825752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.015545 (E_RNA) where: Base-Base interactions energy: -379.203 where: short stacking energy: -178.827 Base-Backbone interact. energy: -0.487 local terms energy: -185.325351 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -499.847111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.847111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.335244 (E_RNA) where: Base-Base interactions energy: -350.539 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.329 local terms energy: -153.467107 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 4.488 (S_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: 240 Temperature: 1.350000 Total energy: -409.257037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.257037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.070155 (E_RNA) where: Base-Base interactions energy: -272.175 where: short stacking energy: -103.702 Base-Backbone interact. energy: -1.141 local terms energy: -136.754486 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. 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: -654.506041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.506041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.416975 (E_RNA) where: Base-Base interactions energy: -447.282 where: short stacking energy: -207.116 Base-Backbone interact. energy: -0.014 local terms energy: -210.120925 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -62.041 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -651.839267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.839267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.927951 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -192.385 Base-Backbone interact. energy: -0.041 local terms energy: -226.731994 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -64.081 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -611.465286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.465286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.775345 (E_RNA) where: Base-Base interactions energy: -408.963 where: short stacking energy: -177.271 Base-Backbone interact. energy: -0.206 local terms energy: -203.606679 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -54.240 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -606.172821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.172821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.239613 (E_RNA) where: Base-Base interactions energy: -413.101 where: short stacking energy: -178.742 Base-Backbone interact. energy: -0.693 local terms energy: -195.446060 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 3.067 (S_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: 241 Temperature: 1.100000 Total energy: -603.789435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.789435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.124352 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -186.123 Base-Backbone interact. energy: -0.055 local terms energy: -194.588084 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -569.215790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.215790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.975553 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -176.808 Base-Backbone interact. energy: 0.146 local terms energy: -183.910540 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. 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: -567.322457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.322457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.027398 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.362 local terms energy: -168.468422 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: 1.705 (S_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: 241 Temperature: 1.250000 Total energy: -533.933002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.933002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.151228 (E_RNA) where: Base-Base interactions energy: -375.293 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.725 local terms energy: -160.133293 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 2.218 (S_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: 241 Temperature: 1.300000 Total energy: -458.549359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.549359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.011190 (E_RNA) where: Base-Base interactions energy: -309.194 where: short stacking energy: -125.564 Base-Backbone interact. energy: -3.060 local terms energy: -149.756581 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 3.462 (S_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: 241 Temperature: 1.350000 Total energy: -397.812819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.812819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.432627 (E_RNA) where: Base-Base interactions energy: -260.613 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.696 local terms energy: -139.124179 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. 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: -659.791537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.791537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.835484 (E_RNA) where: Base-Base interactions energy: -450.236 where: short stacking energy: -204.885 Base-Backbone interact. energy: -0.683 local terms energy: -210.917002 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -65.648 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -641.952257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.952257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.975762 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -199.382 Base-Backbone interact. energy: -1.004 local terms energy: -211.717961 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -619.110320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.110320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.334562 (E_RNA) where: Base-Base interactions energy: -415.014 where: short stacking energy: -182.936 Base-Backbone interact. energy: -1.051 local terms energy: -203.269480 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -597.659510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907155 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -174.256 Base-Backbone interact. energy: -1.161 local terms energy: -197.439147 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. 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: -578.889936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.889936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.892456 (E_RNA) where: Base-Base interactions energy: -400.299 where: short stacking energy: -170.890 Base-Backbone interact. energy: 1.575 local terms energy: -181.168370 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. 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: -562.453031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.453031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.215245 (E_RNA) where: Base-Base interactions energy: -374.534 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.399 local terms energy: -190.282159 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -524.945588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.945588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.713932 (E_RNA) where: Base-Base interactions energy: -355.074 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.275 local terms energy: -179.365803 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. 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: -549.175455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.175455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.683148 (E_RNA) where: Base-Base interactions energy: -390.553 where: short stacking energy: -158.243 Base-Backbone interact. energy: 0.000 local terms energy: -160.130182 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 1.508 (S_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: 242 Temperature: 1.300000 Total energy: -441.934535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.934535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.321440 (E_RNA) where: Base-Base interactions energy: -281.205 where: short stacking energy: -126.117 Base-Backbone interact. energy: -1.755 local terms energy: -160.361395 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -456.163034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.163034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.271482 (E_RNA) where: Base-Base interactions energy: -314.682 where: short stacking energy: -122.899 Base-Backbone interact. energy: -1.618 local terms energy: -140.971646 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. 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: -668.232537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.232537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.707012 (E_RNA) where: Base-Base interactions energy: -441.761 where: short stacking energy: -197.886 Base-Backbone interact. energy: -2.707 local terms energy: -225.238791 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -625.386022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.386022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.942140 (E_RNA) where: Base-Base interactions energy: -411.484 where: short stacking energy: -185.786 Base-Backbone interact. energy: 0.646 local terms energy: -217.104013 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -606.302808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.302808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.019378 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -181.801 Base-Backbone interact. energy: -0.572 local terms energy: -202.624881 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -590.264621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320246 (E_RNA) where: Base-Base interactions energy: -396.898 where: short stacking energy: -177.062 Base-Backbone interact. energy: 1.416 local terms energy: -195.838108 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -53.821 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -588.562637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164620 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -161.650 Base-Backbone interact. energy: -1.073 local terms energy: -196.482365 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. 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: -566.204262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.204262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424659 (E_RNA) where: Base-Base interactions energy: -380.473 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.913 local terms energy: -187.038941 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 2.220 (S_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: 243 Temperature: 1.200000 Total energy: -542.285399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.724641 (E_RNA) where: Base-Base interactions energy: -364.358 where: short stacking energy: -164.127 Base-Backbone interact. energy: 0.446 local terms energy: -179.812203 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. 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: -538.593298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.593298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.631051 (E_RNA) where: Base-Base interactions energy: -371.244 where: short stacking energy: -166.041 Base-Backbone interact. energy: 2.495 local terms energy: -171.882282 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 2.038 (S_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: 243 Temperature: 1.300000 Total energy: -477.214179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.214179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.008928 (E_RNA) where: Base-Base interactions energy: -302.475 where: short stacking energy: -132.486 Base-Backbone interact. energy: -1.073 local terms energy: -181.460831 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 7.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -375.021209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.021209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.537028 (E_RNA) where: Base-Base interactions energy: -251.655 where: short stacking energy: -101.409 Base-Backbone interact. energy: 0.633 local terms energy: -130.514541 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -645.061040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.061040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.780353 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -201.964 Base-Backbone interact. energy: -0.242 local terms energy: -208.786397 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: 2.719 (S_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: 244 Temperature: 0.950000 Total energy: -634.727026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.727026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.568805 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -196.064 Base-Backbone interact. energy: -1.202 local terms energy: -208.947380 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -613.211470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.211470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.411864 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -178.733 Base-Backbone interact. energy: -0.585 local terms energy: -197.410304 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -610.498791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.498791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.417109 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -184.869 Base-Backbone interact. energy: -0.265 local terms energy: -204.871586 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: 1.918 (S_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: 244 Temperature: 1.100000 Total energy: -564.427362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.004203 (E_RNA) where: Base-Base interactions energy: -389.057 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.226 local terms energy: -177.720823 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 2.577 (S_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: 244 Temperature: 1.150000 Total energy: -549.823603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.823603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.781862 (E_RNA) where: Base-Base interactions energy: -364.880 where: short stacking energy: -167.192 Base-Backbone interact. energy: 2.159 local terms energy: -188.061123 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.958 (S_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: 244 Temperature: 1.200000 Total energy: -550.985086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.985086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.288115 (E_RNA) where: Base-Base interactions energy: -364.651 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.110 local terms energy: -186.527491 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -557.379936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.379936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737969 (E_RNA) where: Base-Base interactions energy: -372.725 where: short stacking energy: -158.924 Base-Backbone interact. energy: 3.882 local terms energy: -191.894910 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: 3.358 (S_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: 244 Temperature: 1.300000 Total energy: -524.280842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.913359 (E_RNA) where: Base-Base interactions energy: -374.494 where: short stacking energy: -161.648 Base-Backbone interact. energy: 1.089 local terms energy: -153.508475 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -405.540632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.540632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.096569 (E_RNA) where: Base-Base interactions energy: -280.304 where: short stacking energy: -116.811 Base-Backbone interact. energy: -1.043 local terms energy: -128.749691 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -648.904473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.904473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.218244 (E_RNA) where: Base-Base interactions energy: -429.239 where: short stacking energy: -191.013 Base-Backbone interact. energy: 0.135 local terms energy: -222.113892 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 2.314 (S_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: 245 Temperature: 0.950000 Total energy: -649.240636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.240636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.148380 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -193.769 Base-Backbone interact. energy: -0.194 local terms energy: -212.778373 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -636.242002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.242002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.290229 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -187.588 Base-Backbone interact. energy: -0.492 local terms energy: -198.169184 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -592.088944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.088944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.878553 (E_RNA) where: Base-Base interactions energy: -404.528 where: short stacking energy: -180.527 Base-Backbone interact. energy: -0.682 local terms energy: -188.668691 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -54.665 Dist. restrs. and SS energy: 1.790 (S_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: 245 Temperature: 1.100000 Total energy: -564.061990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.061990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.747428 (E_RNA) where: Base-Base interactions energy: -367.785 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.684 local terms energy: -201.278352 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: 5.685 (S_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: 245 Temperature: 1.150000 Total energy: -583.936557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.936557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517247 (E_RNA) where: Base-Base interactions energy: -395.865 where: short stacking energy: -169.306 Base-Backbone interact. energy: -1.702 local terms energy: -188.949349 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 2.581 (S_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: 245 Temperature: 1.200000 Total energy: -566.113785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.113785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.364927 (E_RNA) where: Base-Base interactions energy: -381.704 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.487 local terms energy: -186.173818 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -516.975008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.975008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.420036 (E_RNA) where: Base-Base interactions energy: -345.301 where: short stacking energy: -151.881 Base-Backbone interact. energy: 2.211 local terms energy: -176.330127 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 2.445 (S_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: 245 Temperature: 1.300000 Total energy: -514.598286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.598286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.412946 (E_RNA) where: Base-Base interactions energy: -358.681 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.402 local terms energy: -158.329791 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -402.461136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.461136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.517023 (E_RNA) where: Base-Base interactions energy: -270.966 where: short stacking energy: -100.845 Base-Backbone interact. energy: -0.501 local terms energy: -135.049218 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -663.250195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.250195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.055237 (E_RNA) where: Base-Base interactions energy: -466.362 where: short stacking energy: -209.264 Base-Backbone interact. energy: -0.138 local terms energy: -199.555876 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: 2.805 (S_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: 246 Temperature: 0.950000 Total energy: -653.083071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.083071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.620879 (E_RNA) where: Base-Base interactions energy: -441.093 where: short stacking energy: -208.706 Base-Backbone interact. energy: -0.051 local terms energy: -214.476143 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -67.782 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -625.679208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.679208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.534275 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -193.839 Base-Backbone interact. energy: -0.388 local terms energy: -197.754381 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -60.253 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -600.418782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.418782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736738 (E_RNA) where: Base-Base interactions energy: -410.837 where: short stacking energy: -182.959 Base-Backbone interact. energy: -0.041 local terms energy: -190.858545 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -588.357255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.357255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.854856 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -176.782 Base-Backbone interact. energy: -1.023 local terms energy: -209.728440 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. 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: -547.551066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.551066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.087438 (E_RNA) where: Base-Base interactions energy: -390.117 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.402 local terms energy: -159.568841 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. 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: -557.433878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.433878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.658201 (E_RNA) where: Base-Base interactions energy: -374.079 where: short stacking energy: -159.822 Base-Backbone interact. energy: 0.017 local terms energy: -184.596324 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 1.224 (S_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: 246 Temperature: 1.250000 Total energy: -543.134490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.876033 (E_RNA) where: Base-Base interactions energy: -375.489 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.608 local terms energy: -169.778882 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 2.742 (S_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: 246 Temperature: 1.300000 Total energy: -536.463645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.463645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.296625 (E_RNA) where: Base-Base interactions energy: -362.902 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.203 local terms energy: -175.191981 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 1.833 (S_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: 246 Temperature: 1.350000 Total energy: -404.386166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.386166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.769387 (E_RNA) where: Base-Base interactions energy: -269.164 where: short stacking energy: -108.925 Base-Backbone interact. energy: 1.440 local terms energy: -141.045494 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -640.221615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.221615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.673238 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -201.175 Base-Backbone interact. energy: -0.389 local terms energy: -211.938969 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -58.920 Dist. restrs. and SS energy: 2.452 (S_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: 247 Temperature: 0.950000 Total energy: -653.653203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.653203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.421678 (E_RNA) where: Base-Base interactions energy: -452.595 where: short stacking energy: -215.713 Base-Backbone interact. energy: -0.048 local terms energy: -203.779296 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -66.971 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -647.844502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.844502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.674970 (E_RNA) where: Base-Base interactions energy: -431.280 where: short stacking energy: -194.737 Base-Backbone interact. energy: -0.302 local terms energy: -218.093009 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -62.042 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -610.303800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.303800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.722643 (E_RNA) where: Base-Base interactions energy: -412.018 where: short stacking energy: -189.736 Base-Backbone interact. energy: -1.100 local terms energy: -198.604085 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -587.924622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.036777 (E_RNA) where: Base-Base interactions energy: -397.033 where: short stacking energy: -172.069 Base-Backbone interact. energy: -1.288 local terms energy: -191.715889 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -573.454420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.454420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.133590 (E_RNA) where: Base-Base interactions energy: -386.903 where: short stacking energy: -166.925 Base-Backbone interact. energy: -1.035 local terms energy: -187.195853 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -572.009893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.009893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841109 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.431 local terms energy: -184.230469 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 2.831 (S_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: 247 Temperature: 1.250000 Total energy: -542.308056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.308056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329389 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.439 local terms energy: -180.680735 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 2.021 (S_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: 247 Temperature: 1.300000 Total energy: -534.708349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.708349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.910468 (E_RNA) where: Base-Base interactions energy: -355.479 where: short stacking energy: -163.061 Base-Backbone interact. energy: 0.439 local terms energy: -182.869826 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 3.202 (S_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: 247 Temperature: 1.350000 Total energy: -406.924334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.924334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.434459 (E_RNA) where: Base-Base interactions energy: -281.406 where: short stacking energy: -103.057 Base-Backbone interact. energy: 1.136 local terms energy: -132.164868 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. 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: -653.887726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.887726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.076371 (E_RNA) where: Base-Base interactions energy: -449.275 where: short stacking energy: -196.470 Base-Backbone interact. energy: -0.749 local terms energy: -206.052554 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -615.357271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.357271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.219047 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -188.812 Base-Backbone interact. energy: -0.644 local terms energy: -210.737406 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -619.288574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.288574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.190606 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -189.465 Base-Backbone interact. energy: -0.249 local terms energy: -204.198194 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -599.116614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.116614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659633 (E_RNA) where: Base-Base interactions energy: -399.263 where: short stacking energy: -183.416 Base-Backbone interact. energy: 1.657 local terms energy: -204.053604 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -55.994 Dist. restrs. and SS energy: 2.543 (S_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: 248 Temperature: 1.100000 Total energy: -599.401189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.401189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344862 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -174.599 Base-Backbone interact. energy: -0.232 local terms energy: -179.530918 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 1.944 (S_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: 248 Temperature: 1.150000 Total energy: -570.841404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546628 (E_RNA) where: Base-Base interactions energy: -402.134 where: short stacking energy: -168.471 Base-Backbone interact. energy: 0.791 local terms energy: -172.203623 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 2.705 (S_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: 248 Temperature: 1.200000 Total energy: -565.322184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.322184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.833845 (E_RNA) where: Base-Base interactions energy: -385.689 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.354 local terms energy: -181.791236 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 2.512 (S_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: 248 Temperature: 1.250000 Total energy: -539.912032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.319742 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -166.096 Base-Backbone interact. energy: 2.240 local terms energy: -181.493146 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 2.408 (S_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: 248 Temperature: 1.300000 Total energy: -522.468434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.468434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.229411 (E_RNA) where: Base-Base interactions energy: -357.139 where: short stacking energy: -148.508 Base-Backbone interact. energy: 1.050 local terms energy: -169.140328 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 2.761 (S_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: 248 Temperature: 1.350000 Total energy: -407.475663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.475663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.522428 (E_RNA) where: Base-Base interactions energy: -289.524 where: short stacking energy: -116.018 Base-Backbone interact. energy: -0.631 local terms energy: -118.367429 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. 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: -663.548275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.548275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.691624 (E_RNA) where: Base-Base interactions energy: -455.001 where: short stacking energy: -208.407 Base-Backbone interact. energy: -0.456 local terms energy: -211.234841 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 3.143 (S_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: 249 Temperature: 0.950000 Total energy: -634.637507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.637507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.350859 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -196.497 Base-Backbone interact. energy: 1.227 local terms energy: -209.848878 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -613.857759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.857759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.038953 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -186.287 Base-Backbone interact. energy: -0.487 local terms energy: -208.902221 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -59.134 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -591.523629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.523629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.144691 (E_RNA) where: Base-Base interactions energy: -395.894 where: short stacking energy: -179.902 Base-Backbone interact. energy: -0.499 local terms energy: -197.751511 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 2.621 (S_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: 249 Temperature: 1.100000 Total energy: -597.643992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.643992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259714 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -189.099 Base-Backbone interact. energy: 3.981 local terms energy: -198.227856 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -62.612 Dist. restrs. and SS energy: 2.616 (S_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: 249 Temperature: 1.150000 Total energy: -568.919885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.919885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.941390 (E_RNA) where: Base-Base interactions energy: -398.434 where: short stacking energy: -177.952 Base-Backbone interact. energy: -0.289 local terms energy: -174.218893 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -554.373099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.653394 (E_RNA) where: Base-Base interactions energy: -388.271 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.301 local terms energy: -167.081795 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -55.467 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -534.927736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.927736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.023865 (E_RNA) where: Base-Base interactions energy: -378.580 where: short stacking energy: -176.024 Base-Backbone interact. energy: -0.551 local terms energy: -160.893081 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -507.481767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.481767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.633463 (E_RNA) where: Base-Base interactions energy: -340.918 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.395 local terms energy: -167.320961 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 1.152 (S_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: 249 Temperature: 1.350000 Total energy: -431.092831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.092831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.762491 (E_RNA) where: Base-Base interactions energy: -293.379 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.847 local terms energy: -141.537305 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. 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: -668.183627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.183627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.030525 (E_RNA) where: Base-Base interactions energy: -453.771 where: short stacking energy: -196.879 Base-Backbone interact. energy: -1.051 local terms energy: -215.208492 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -64.816 Dist. restrs. and SS energy: 1.847 (S_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: 250 Temperature: 0.950000 Total energy: -653.398403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.398403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.927669 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -203.623 Base-Backbone interact. energy: -0.727 local terms energy: -219.964214 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -70.361 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -615.467964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.467964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.043506 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -188.353 Base-Backbone interact. energy: 0.334 local terms energy: -192.634575 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -591.812701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.812701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.303941 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -185.326 Base-Backbone interact. energy: 2.592 local terms energy: -184.837162 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -594.429408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.429408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.594542 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.621 local terms energy: -197.085524 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -571.413407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.413407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315909 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -169.407 Base-Backbone interact. energy: 1.627 local terms energy: -194.026393 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: 2.903 (S_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: 250 Temperature: 1.200000 Total energy: -555.377057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.377057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.082267 (E_RNA) where: Base-Base interactions energy: -375.645 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.587 local terms energy: -179.849711 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -541.017103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.017103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.194298 (E_RNA) where: Base-Base interactions energy: -372.656 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.429 local terms energy: -172.109352 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 4.177 (S_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: 250 Temperature: 1.300000 Total energy: -478.879472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.879472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.350815 (E_RNA) where: Base-Base interactions energy: -331.842 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.363 local terms energy: -149.145452 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 2.471 (S_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: 250 Temperature: 1.350000 Total energy: -490.652158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.652158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.347124 (E_RNA) where: Base-Base interactions energy: -352.511 where: short stacking energy: -149.724 Base-Backbone interact. energy: -1.408 local terms energy: -139.428515 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. 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: -668.975214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.975214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.815698 (E_RNA) where: Base-Base interactions energy: -446.295 where: short stacking energy: -202.807 Base-Backbone interact. energy: -0.004 local terms energy: -225.515941 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -69.270 Dist. restrs. and SS energy: 2.840 (S_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: 251 Temperature: 0.950000 Total energy: -658.919930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.919930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.408294 (E_RNA) where: Base-Base interactions energy: -452.473 where: short stacking energy: -200.989 Base-Backbone interact. energy: -0.023 local terms energy: -207.912308 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -614.620914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.620914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.414444 (E_RNA) where: Base-Base interactions energy: -411.904 where: short stacking energy: -180.208 Base-Backbone interact. energy: -0.517 local terms energy: -203.993975 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -622.051065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.051065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.659843 (E_RNA) where: Base-Base interactions energy: -418.248 where: short stacking energy: -193.434 Base-Backbone interact. energy: -0.809 local terms energy: -205.602519 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -569.585671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.915254 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.347 local terms energy: -187.614283 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -54.928 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -573.366536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.456678 (E_RNA) where: Base-Base interactions energy: -383.108 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.200 local terms energy: -192.148848 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: 2.090 (S_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: 251 Temperature: 1.200000 Total energy: -514.466705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.466705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.568885 (E_RNA) where: Base-Base interactions energy: -364.286 where: short stacking energy: -152.131 Base-Backbone interact. energy: 0.558 local terms energy: -156.841111 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -535.272457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.272457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.468398 (E_RNA) where: Base-Base interactions energy: -372.356 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.298 local terms energy: -164.813861 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 2.196 (S_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: 251 Temperature: 1.300000 Total energy: -472.621121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.621121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.732348 (E_RNA) where: Base-Base interactions energy: -314.077 where: short stacking energy: -136.632 Base-Backbone interact. energy: -0.835 local terms energy: -159.819806 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 2.111 (S_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: 251 Temperature: 1.350000 Total energy: -471.054711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.054711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.224824 (E_RNA) where: Base-Base interactions energy: -319.908 where: short stacking energy: -135.580 Base-Backbone interact. energy: 0.914 local terms energy: -153.231622 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. 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: -670.775756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.775756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.884184 (E_RNA) where: Base-Base interactions energy: -456.644 where: short stacking energy: -218.454 Base-Backbone interact. energy: -0.193 local terms energy: -217.047970 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: 3.108 (S_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: 252 Temperature: 0.950000 Total energy: -655.995876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.995876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.231808 (E_RNA) where: Base-Base interactions energy: -449.456 where: short stacking energy: -217.937 Base-Backbone interact. energy: 0.268 local terms energy: -209.043410 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -601.112014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.112014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896379 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -168.409 Base-Backbone interact. energy: -1.423 local terms energy: -196.523728 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -612.524954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.524954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.967298 (E_RNA) where: Base-Base interactions energy: -417.539 where: short stacking energy: -189.824 Base-Backbone interact. energy: -1.587 local terms energy: -195.841654 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -579.628269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.628269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195625 (E_RNA) where: Base-Base interactions energy: -392.398 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.249 local terms energy: -189.548502 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -561.559160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.559160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.897216 (E_RNA) where: Base-Base interactions energy: -390.753 where: short stacking energy: -171.150 Base-Backbone interact. energy: 1.485 local terms energy: -174.628881 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 2.338 (S_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: 252 Temperature: 1.200000 Total energy: -543.164215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.164215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.448885 (E_RNA) where: Base-Base interactions energy: -363.421 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.724 local terms energy: -182.303459 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 3.285 (S_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: 252 Temperature: 1.250000 Total energy: -531.442724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.442724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.037246 (E_RNA) where: Base-Base interactions energy: -360.780 where: short stacking energy: -166.368 Base-Backbone interact. energy: -1.315 local terms energy: -171.942369 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -496.881583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.881583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.132146 (E_RNA) where: Base-Base interactions energy: -333.357 where: short stacking energy: -132.584 Base-Backbone interact. energy: -1.114 local terms energy: -164.661065 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 2.251 (S_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: 252 Temperature: 1.350000 Total energy: -414.806250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.806250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.444920 (E_RNA) where: Base-Base interactions energy: -274.410 where: short stacking energy: -114.672 Base-Backbone interact. energy: -0.279 local terms energy: -150.755496 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. 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: -652.216138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.216138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.743832 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -192.648 Base-Backbone interact. energy: 0.509 local terms energy: -216.450715 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -62.132 Dist. restrs. and SS energy: 1.528 (S_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: 253 Temperature: 0.950000 Total energy: -653.250129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.250129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.439589 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -190.461 Base-Backbone interact. energy: -1.160 local terms energy: -212.978885 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -65.348 Dist. restrs. and SS energy: 2.189 (S_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: 253 Temperature: 1.000000 Total energy: -597.503088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.503088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.980121 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -173.952 Base-Backbone interact. energy: -0.403 local terms energy: -191.604781 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -60.346 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -595.819218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.819218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.522289 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -170.457 Base-Backbone interact. energy: 0.616 local terms energy: -204.666366 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -596.762448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.762448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.717693 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -176.733 Base-Backbone interact. energy: -0.341 local terms energy: -186.279708 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -566.213313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.213313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693700 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -177.846 Base-Backbone interact. energy: -0.751 local terms energy: -170.389534 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 2.480 (S_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: 253 Temperature: 1.200000 Total energy: -555.690690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.690690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141731 (E_RNA) where: Base-Base interactions energy: -383.833 where: short stacking energy: -167.706 Base-Backbone interact. energy: -2.317 local terms energy: -172.991265 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 3.451 (S_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: 253 Temperature: 1.250000 Total energy: -527.932575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.932575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.850120 (E_RNA) where: Base-Base interactions energy: -363.222 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.380 local terms energy: -167.247905 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 2.918 (S_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: -499.747839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.747839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.289101 (E_RNA) where: Base-Base interactions energy: -341.251 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.912 local terms energy: -160.126604 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 2.541 (S_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: 253 Temperature: 1.350000 Total energy: -438.631138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.631138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.484916 (E_RNA) where: Base-Base interactions energy: -292.766 where: short stacking energy: -131.276 Base-Backbone interact. energy: -1.132 local terms energy: -152.587062 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -663.205836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.205836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.171903 (E_RNA) where: Base-Base interactions energy: -457.638 where: short stacking energy: -205.333 Base-Backbone interact. energy: -0.595 local terms energy: -206.939031 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: 1.966 (S_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: 254 Temperature: 0.950000 Total energy: -638.897230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.897230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.249469 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -197.518 Base-Backbone interact. energy: -0.013 local terms energy: -215.822944 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -621.582896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.582896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.749305 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -179.031 Base-Backbone interact. energy: -0.135 local terms energy: -206.110708 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -54.896 Dist. restrs. and SS energy: 2.166 (S_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: -582.876461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.876461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587277 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -176.449 Base-Backbone interact. energy: -1.056 local terms energy: -183.369752 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -53.647 Dist. restrs. and SS energy: 2.711 (S_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: 254 Temperature: 1.100000 Total energy: -571.563340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.563340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588935 (E_RNA) where: Base-Base interactions energy: -389.281 where: short stacking energy: -182.800 Base-Backbone interact. energy: -0.289 local terms energy: -185.019602 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 3.026 (S_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: 254 Temperature: 1.150000 Total energy: -575.845805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.076957 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.196 local terms energy: -183.840532 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -54.199 Dist. restrs. and SS energy: 3.231 (S_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: 254 Temperature: 1.200000 Total energy: -565.621872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.621872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.484313 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -156.067 Base-Backbone interact. energy: 1.164 local terms energy: -182.419696 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 1.862 (S_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: 254 Temperature: 1.250000 Total energy: -524.603452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.603452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.945137 (E_RNA) where: Base-Base interactions energy: -358.236 where: short stacking energy: -155.889 Base-Backbone interact. energy: 0.721 local terms energy: -168.429584 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 1.342 (S_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: -486.471652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.471652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.486320 (E_RNA) where: Base-Base interactions energy: -348.615 where: short stacking energy: -159.586 Base-Backbone interact. energy: 0.500 local terms energy: -140.371225 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 2.015 (S_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: 254 Temperature: 1.350000 Total energy: -384.589614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.589614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.854783 (E_RNA) where: Base-Base interactions energy: -250.647 where: short stacking energy: -109.346 Base-Backbone interact. energy: -0.214 local terms energy: -141.993711 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -662.351471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.351471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.046036 (E_RNA) where: Base-Base interactions energy: -454.053 where: short stacking energy: -205.078 Base-Backbone interact. energy: -0.213 local terms energy: -210.780418 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: 2.695 (S_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: 255 Temperature: 0.950000 Total energy: -640.479057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.479057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.718212 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -190.964 Base-Backbone interact. energy: -0.400 local terms energy: -201.886449 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -65.482 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -605.627721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.627721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288077 (E_RNA) where: Base-Base interactions energy: -409.212 where: short stacking energy: -182.321 Base-Backbone interact. energy: -0.410 local terms energy: -198.666157 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -55.942 Dist. restrs. and SS energy: 2.660 (S_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: 255 Temperature: 1.050000 Total energy: -598.440859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.440859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.870181 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -194.460 Base-Backbone interact. energy: -0.103 local terms energy: -189.384094 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 1.429 (S_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: 255 Temperature: 1.100000 Total energy: -589.822039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.822039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.026026 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -175.049 Base-Backbone interact. energy: 0.538 local terms energy: -177.845991 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -55.939 Dist. restrs. and SS energy: 2.204 (S_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: 255 Temperature: 1.150000 Total energy: -582.895691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.132366 (E_RNA) where: Base-Base interactions energy: -400.196 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.497 local terms energy: -182.439176 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 0.237 (S_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: 255 Temperature: 1.200000 Total energy: -557.022312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.022312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.593507 (E_RNA) where: Base-Base interactions energy: -384.487 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.149 local terms energy: -172.958171 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -526.700811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.700811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.471471 (E_RNA) where: Base-Base interactions energy: -361.509 where: short stacking energy: -145.909 Base-Backbone interact. energy: 0.453 local terms energy: -167.416124 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -525.562649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.562649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.810653 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -149.407 Base-Backbone interact. energy: -0.917 local terms energy: -164.921657 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 2.248 (S_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: 255 Temperature: 1.350000 Total energy: -390.236184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.236184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.333819 (E_RNA) where: Base-Base interactions energy: -270.983 where: short stacking energy: -109.747 Base-Backbone interact. energy: 1.375 local terms energy: -129.725608 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 9.098 (S_DIST_RNA) chem. 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: -649.867529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.867529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.592677 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -185.288 Base-Backbone interact. energy: -0.196 local terms energy: -211.904074 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: 0.725 (S_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: 256 Temperature: 0.950000 Total energy: -634.421024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.421024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.031683 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -197.383 Base-Backbone interact. energy: 0.071 local terms energy: -207.896701 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -617.099626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.099626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.169743 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -191.665 Base-Backbone interact. energy: -0.906 local terms energy: -191.571599 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -617.519558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.519558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.089992 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -174.363 Base-Backbone interact. energy: -0.454 local terms energy: -193.988901 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -55.528 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -603.181732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.181732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.471867 (E_RNA) where: Base-Base interactions energy: -407.616 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.018 local terms energy: -197.837899 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -56.784 Dist. restrs. and SS energy: 2.290 (S_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: 256 Temperature: 1.150000 Total energy: -579.544707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.324301 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -171.544 Base-Backbone interact. energy: 0.309 local terms energy: -189.729964 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 3.780 (S_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: 256 Temperature: 1.200000 Total energy: -532.729597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.729597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061171 (E_RNA) where: Base-Base interactions energy: -363.261 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.036 local terms energy: -170.764199 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 1.332 (S_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: 256 Temperature: 1.250000 Total energy: -521.265856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.265856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.872276 (E_RNA) where: Base-Base interactions energy: -352.895 where: short stacking energy: -153.785 Base-Backbone interact. energy: -1.059 local terms energy: -168.919110 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -509.556165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.556165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.016845 (E_RNA) where: Base-Base interactions energy: -366.934 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.989 local terms energy: -142.093393 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -395.033927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.033927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.837940 (E_RNA) where: Base-Base interactions energy: -257.442 where: short stacking energy: -113.281 Base-Backbone interact. energy: -0.312 local terms energy: -143.083396 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. 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: -654.909752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.909752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.338260 (E_RNA) where: Base-Base interactions energy: -442.931 where: short stacking energy: -192.954 Base-Backbone interact. energy: -0.363 local terms energy: -213.044289 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: 1.429 (S_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: 257 Temperature: 0.950000 Total energy: -652.142673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.142673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.869978 (E_RNA) where: Base-Base interactions energy: -458.699 where: short stacking energy: -196.106 Base-Backbone interact. energy: -0.408 local terms energy: -194.763518 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -637.649812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.649812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.879795 (E_RNA) where: Base-Base interactions energy: -444.566 where: short stacking energy: -208.507 Base-Backbone interact. energy: -0.060 local terms energy: -196.253390 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -611.744636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.744636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.596923 (E_RNA) where: Base-Base interactions energy: -421.954 where: short stacking energy: -192.979 Base-Backbone interact. energy: 0.525 local terms energy: -193.167651 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -588.630989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.630989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819853 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -175.175 Base-Backbone interact. energy: -0.608 local terms energy: -185.756702 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 1.189 (S_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: 257 Temperature: 1.150000 Total energy: -577.703045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670200 (E_RNA) where: Base-Base interactions energy: -389.500 where: short stacking energy: -171.259 Base-Backbone interact. energy: 0.262 local terms energy: -190.432824 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 1.967 (S_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: 257 Temperature: 1.200000 Total energy: -552.642516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.642516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715029 (E_RNA) where: Base-Base interactions energy: -378.025 where: short stacking energy: -167.163 Base-Backbone interact. energy: 0.510 local terms energy: -176.200084 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 1.073 (S_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: 257 Temperature: 1.250000 Total energy: -540.342154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.342154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963359 (E_RNA) where: Base-Base interactions energy: -375.929 where: short stacking energy: -157.550 Base-Backbone interact. energy: 0.697 local terms energy: -168.731820 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 3.621 (S_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: -493.903756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.903756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.839359 (E_RNA) where: Base-Base interactions energy: -351.694 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.754 local terms energy: -142.391482 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -448.763730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.763730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.189500 (E_RNA) where: Base-Base interactions energy: -299.322 where: short stacking energy: -113.963 Base-Backbone interact. energy: -0.618 local terms energy: -150.249636 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -655.405137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.405137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.248107 (E_RNA) where: Base-Base interactions energy: -449.867 where: short stacking energy: -191.530 Base-Backbone interact. energy: -0.214 local terms energy: -207.166839 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -58.954 Dist. restrs. and SS energy: 1.843 (S_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: 258 Temperature: 0.950000 Total energy: -646.861815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.861815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.867008 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -190.934 Base-Backbone interact. energy: -0.644 local terms energy: -213.940576 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -616.688843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.688843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.766019 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -185.731 Base-Backbone interact. energy: 0.365 local terms energy: -199.382167 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: 3.077 (S_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: 258 Temperature: 1.050000 Total energy: -621.773708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.773708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.545104 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -181.704 Base-Backbone interact. energy: -0.231 local terms energy: -201.296503 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -593.356401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.356401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.690768 (E_RNA) where: Base-Base interactions energy: -404.202 where: short stacking energy: -175.504 Base-Backbone interact. energy: -0.705 local terms energy: -189.783516 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: 1.334 (S_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: 258 Temperature: 1.150000 Total energy: -574.141123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.141123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.209152 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -190.558 Base-Backbone interact. energy: -0.935 local terms energy: -185.240881 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. 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: -561.823673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.823673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.990972 (E_RNA) where: Base-Base interactions energy: -387.199 where: short stacking energy: -151.089 Base-Backbone interact. energy: -1.405 local terms energy: -174.387029 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 1.167 (S_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: 258 Temperature: 1.250000 Total energy: -518.223571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.048658 (E_RNA) where: Base-Base interactions energy: -347.903 where: short stacking energy: -156.294 Base-Backbone interact. energy: 0.841 local terms energy: -173.985939 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 2.825 (S_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: -528.683323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.683323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258118 (E_RNA) where: Base-Base interactions energy: -350.815 where: short stacking energy: -162.166 Base-Backbone interact. energy: 2.755 local terms energy: -181.198336 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -449.578277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.578277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.734674 (E_RNA) where: Base-Base interactions energy: -314.704 where: short stacking energy: -134.624 Base-Backbone interact. energy: -0.754 local terms energy: -136.276675 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -661.724715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.724715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.106841 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -199.113 Base-Backbone interact. energy: -0.962 local terms energy: -218.956184 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -66.089 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -620.343397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.343397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.156472 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -183.601 Base-Backbone interact. energy: -0.354 local terms energy: -200.757353 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 1.813 (S_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: 259 Temperature: 1.000000 Total energy: -626.738538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.738538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.424093 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -188.048 Base-Backbone interact. energy: -0.112 local terms energy: -217.373259 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -63.296 Dist. restrs. and SS energy: 2.686 (S_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: 259 Temperature: 1.050000 Total energy: -583.067809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.540597 (E_RNA) where: Base-Base interactions energy: -397.399 where: short stacking energy: -164.811 Base-Backbone interact. energy: 1.796 local terms energy: -187.936999 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -599.245473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.245473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482375 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -191.892 Base-Backbone interact. energy: -0.646 local terms energy: -182.162512 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 2.237 (S_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: 259 Temperature: 1.150000 Total energy: -594.900680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.900680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.288783 (E_RNA) where: Base-Base interactions energy: -404.447 where: short stacking energy: -189.386 Base-Backbone interact. energy: -1.885 local terms energy: -189.956773 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -564.324786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.324786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.923833 (E_RNA) where: Base-Base interactions energy: -380.822 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.778 local terms energy: -183.323110 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.599 (S_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: 259 Temperature: 1.250000 Total energy: -531.497138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.497138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.477309 (E_RNA) where: Base-Base interactions energy: -347.687 where: short stacking energy: -137.751 Base-Backbone interact. energy: -1.075 local terms energy: -183.716085 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -500.702849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.702849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.898371 (E_RNA) where: Base-Base interactions energy: -327.850 where: short stacking energy: -141.118 Base-Backbone interact. energy: 0.458 local terms energy: -174.506750 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -427.496652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.496652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.778663 (E_RNA) where: Base-Base interactions energy: -283.284 where: short stacking energy: -115.996 Base-Backbone interact. energy: 3.962 local terms energy: -149.456448 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -643.936568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.936568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.281842 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -198.029 Base-Backbone interact. energy: -0.454 local terms energy: -217.992440 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -62.998 Dist. restrs. and SS energy: 2.345 (S_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: 260 Temperature: 0.950000 Total energy: -654.504105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.504105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.509737 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -208.962 Base-Backbone interact. energy: -0.770 local terms energy: -221.448840 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -611.709773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.709773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.575816 (E_RNA) where: Base-Base interactions energy: -414.617 where: short stacking energy: -184.352 Base-Backbone interact. energy: -0.101 local terms energy: -199.858337 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -594.727635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.727635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081418 (E_RNA) where: Base-Base interactions energy: -405.849 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.297 local terms energy: -190.935109 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -57.051 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -575.244632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.244632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.691067 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.989 local terms energy: -180.796220 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 2.446 (S_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: 260 Temperature: 1.150000 Total energy: -587.623234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.054159 (E_RNA) where: Base-Base interactions energy: -389.862 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.721 local terms energy: -199.470947 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 2.431 (S_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: 260 Temperature: 1.200000 Total energy: -547.676398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.676398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.942500 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.794 local terms energy: -182.549372 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 1.266 (S_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: 260 Temperature: 1.250000 Total energy: -544.804890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.804890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151947 (E_RNA) where: Base-Base interactions energy: -364.763 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.058 local terms energy: -181.330227 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -489.101875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.101875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.980140 (E_RNA) where: Base-Base interactions energy: -332.928 where: short stacking energy: -145.520 Base-Backbone interact. energy: 1.607 local terms energy: -158.659375 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.878 (S_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: 260 Temperature: 1.350000 Total energy: -422.768072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.768072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.265503 (E_RNA) where: Base-Base interactions energy: -286.316 where: short stacking energy: -110.445 Base-Backbone interact. energy: 1.216 local terms energy: -139.165635 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -648.547846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.547846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.987946 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -202.503 Base-Backbone interact. energy: -0.253 local terms energy: -213.304057 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -59.612 Dist. restrs. and SS energy: 3.440 (S_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: 261 Temperature: 0.950000 Total energy: -632.806249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.806249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.602889 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -190.056 Base-Backbone interact. energy: -0.026 local terms energy: -215.960825 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -610.978472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.978472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.555124 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -182.059 Base-Backbone interact. energy: -0.151 local terms energy: -188.619974 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 2.577 (S_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: 261 Temperature: 1.050000 Total energy: -600.035401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.035401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.543188 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -180.150 Base-Backbone interact. energy: -0.284 local terms energy: -184.718523 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: 1.508 (S_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: 261 Temperature: 1.100000 Total energy: -593.044231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.044231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.390196 (E_RNA) where: Base-Base interactions energy: -393.843 where: short stacking energy: -179.918 Base-Backbone interact. energy: -0.574 local terms energy: -200.973233 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -58.051 Dist. restrs. and SS energy: 2.346 (S_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: 261 Temperature: 1.150000 Total energy: -567.628937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.628937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.959312 (E_RNA) where: Base-Base interactions energy: -389.721 where: short stacking energy: -182.485 Base-Backbone interact. energy: -1.664 local terms energy: -178.574754 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 2.330 (S_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: 261 Temperature: 1.200000 Total energy: -549.622258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.622258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.552356 (E_RNA) where: Base-Base interactions energy: -374.500 where: short stacking energy: -174.518 Base-Backbone interact. energy: 0.578 local terms energy: -176.629499 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -57.518 Dist. restrs. and SS energy: 0.930 (S_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: 261 Temperature: 1.250000 Total energy: -545.743247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.743247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.311503 (E_RNA) where: Base-Base interactions energy: -375.879 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.134 local terms energy: -172.298613 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -460.938225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.938225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.434357 (E_RNA) where: Base-Base interactions energy: -312.959 where: short stacking energy: -135.241 Base-Backbone interact. energy: -0.819 local terms energy: -159.656028 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 12.496 (S_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: 261 Temperature: 1.350000 Total energy: -469.526209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.526209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.065928 (E_RNA) where: Base-Base interactions energy: -319.680 where: short stacking energy: -126.711 Base-Backbone interact. energy: -1.047 local terms energy: -150.339470 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -647.627472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.627472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.318713 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -194.313 Base-Backbone interact. energy: -0.180 local terms energy: -222.330926 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -60.699 Dist. restrs. and SS energy: 2.691 (S_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: 262 Temperature: 0.950000 Total energy: -666.106815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.106815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.009050 (E_RNA) where: Base-Base interactions energy: -451.670 where: short stacking energy: -220.247 Base-Backbone interact. energy: -0.009 local terms energy: -217.330121 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. 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: -608.272686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.272686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.954762 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -185.804 Base-Backbone interact. energy: -0.318 local terms energy: -204.753779 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -61.056 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -593.473469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.473469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517242 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -178.678 Base-Backbone interact. energy: -0.153 local terms energy: -199.668194 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 3.044 (S_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: -586.291668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.291668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.704952 (E_RNA) where: Base-Base interactions energy: -395.146 where: short stacking energy: -174.269 Base-Backbone interact. energy: -0.358 local terms energy: -193.200913 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 2.413 (S_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: 262 Temperature: 1.150000 Total energy: -584.233767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.233767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.011359 (E_RNA) where: Base-Base interactions energy: -401.916 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.630 local terms energy: -183.465735 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -56.005 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -559.112677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.112677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620402 (E_RNA) where: Base-Base interactions energy: -379.381 where: short stacking energy: -162.626 Base-Backbone interact. energy: 0.189 local terms energy: -180.428791 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.508 (S_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: 262 Temperature: 1.250000 Total energy: -530.494985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.494985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.537484 (E_RNA) where: Base-Base interactions energy: -355.300 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.761 local terms energy: -176.476593 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -508.779420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.779420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634111 (E_RNA) where: Base-Base interactions energy: -345.163 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.277 local terms energy: -167.194010 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 3.855 (S_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: 262 Temperature: 1.350000 Total energy: -453.072153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.072153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.704867 (E_RNA) where: Base-Base interactions energy: -304.909 where: short stacking energy: -113.583 Base-Backbone interact. energy: -0.691 local terms energy: -148.104691 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -645.474036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.474036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.264991 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -192.216 Base-Backbone interact. energy: 0.004 local terms energy: -216.309246 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 1.791 (S_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: 263 Temperature: 0.950000 Total energy: -652.126056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.126056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.806682 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -193.852 Base-Backbone interact. energy: -0.556 local terms energy: -209.746202 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -64.684 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. 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: -630.210625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.210625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.338426 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -192.573 Base-Backbone interact. energy: -1.796 local terms energy: -196.497671 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -605.409490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.409490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400033 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -183.459 Base-Backbone interact. energy: -1.093 local terms energy: -196.384060 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: 2.991 (S_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: -608.291221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.291221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.967956 (E_RNA) where: Base-Base interactions energy: -411.422 where: short stacking energy: -177.408 Base-Backbone interact. energy: -0.086 local terms energy: -199.459609 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. 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: -589.496886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.269756 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.164 local terms energy: -189.531018 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -554.235509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.235509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177352 (E_RNA) where: Base-Base interactions energy: -371.840 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.796 local terms energy: -184.541775 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 2.942 (S_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: 263 Temperature: 1.250000 Total energy: -532.347670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.347670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331901 (E_RNA) where: Base-Base interactions energy: -354.955 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.246 local terms energy: -179.130226 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 1.984 (S_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: 263 Temperature: 1.300000 Total energy: -487.258614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.258614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.650246 (E_RNA) where: Base-Base interactions energy: -332.401 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.201 local terms energy: -155.048668 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.392 (S_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: 263 Temperature: 1.350000 Total energy: -451.950052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.950052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.774863 (E_RNA) where: Base-Base interactions energy: -285.096 where: short stacking energy: -128.987 Base-Backbone interact. energy: -0.977 local terms energy: -167.701218 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -679.651598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.651598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.573979 (E_RNA) where: Base-Base interactions energy: -463.577 where: short stacking energy: -218.368 Base-Backbone interact. energy: -0.264 local terms energy: -217.732624 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -64.901 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -656.800177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.800177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.555333 (E_RNA) where: Base-Base interactions energy: -451.773 where: short stacking energy: -208.813 Base-Backbone interact. energy: -0.650 local terms energy: -207.132209 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -62.407 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. 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: -630.590278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.590278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.386893 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -185.700 Base-Backbone interact. energy: -0.083 local terms energy: -197.874230 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 2.797 (S_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: 264 Temperature: 1.050000 Total energy: -587.500896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.500896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.477964 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -164.854 Base-Backbone interact. energy: -1.938 local terms energy: -190.947156 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 1.977 (S_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: -616.380850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.380850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.342764 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -204.260 Base-Backbone interact. energy: -0.343 local terms energy: -186.483429 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -65.151 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. 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: -581.981871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.268224 (E_RNA) where: Base-Base interactions energy: -409.649 where: short stacking energy: -176.877 Base-Backbone interact. energy: 0.813 local terms energy: -175.432876 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -557.515386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.515386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.084027 (E_RNA) where: Base-Base interactions energy: -385.568 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.925 local terms energy: -173.591743 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 2.569 (S_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: 264 Temperature: 1.250000 Total energy: -528.971910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.971910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.764739 (E_RNA) where: Base-Base interactions energy: -369.045 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.423 local terms energy: -162.296920 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 2.793 (S_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: 264 Temperature: 1.300000 Total energy: -481.607165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.607165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.473474 (E_RNA) where: Base-Base interactions energy: -326.776 where: short stacking energy: -131.466 Base-Backbone interact. energy: 1.722 local terms energy: -159.419851 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -411.975257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.975257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.385142 (E_RNA) where: Base-Base interactions energy: -283.563 where: short stacking energy: -121.572 Base-Backbone interact. energy: 2.263 local terms energy: -132.085170 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -668.164320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.164320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.721999 (E_RNA) where: Base-Base interactions energy: -460.134 where: short stacking energy: -215.330 Base-Backbone interact. energy: -0.238 local terms energy: -210.350277 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -68.078 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -639.055538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.055538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.256583 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -197.966 Base-Backbone interact. energy: -0.174 local terms energy: -199.593218 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -615.468928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.468928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.512895 (E_RNA) where: Base-Base interactions energy: -413.552 where: short stacking energy: -168.990 Base-Backbone interact. energy: 1.664 local terms energy: -206.625487 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -59.948 Dist. restrs. and SS energy: 3.044 (S_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: 265 Temperature: 1.050000 Total energy: -635.255717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.255717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.774213 (E_RNA) where: Base-Base interactions energy: -426.740 where: short stacking energy: -188.927 Base-Backbone interact. energy: 0.114 local terms energy: -211.148260 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -580.806699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.806699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.109869 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -166.471 Base-Backbone interact. energy: 0.262 local terms energy: -181.887867 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. 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: -558.737034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.737034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.747789 (E_RNA) where: Base-Base interactions energy: -382.615 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.107 local terms energy: -178.026097 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -52.672 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -574.846771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.846771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742974 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -178.297 Base-Backbone interact. energy: -0.195 local terms energy: -184.293446 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: 2.896 (S_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: 265 Temperature: 1.250000 Total energy: -533.683206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.683206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829605 (E_RNA) where: Base-Base interactions energy: -366.862 where: short stacking energy: -155.457 Base-Backbone interact. energy: 1.158 local terms energy: -170.125175 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 2.146 (S_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: 265 Temperature: 1.300000 Total energy: -504.920943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.920943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.251959 (E_RNA) where: Base-Base interactions energy: -343.083 where: short stacking energy: -150.550 Base-Backbone interact. energy: 0.259 local terms energy: -163.427765 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -427.111670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.111670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.544531 (E_RNA) where: Base-Base interactions energy: -299.609 where: short stacking energy: -129.629 Base-Backbone interact. energy: -0.615 local terms energy: -129.320776 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -650.793424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.793424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.448355 (E_RNA) where: Base-Base interactions energy: -448.498 where: short stacking energy: -192.739 Base-Backbone interact. energy: -0.305 local terms energy: -203.645563 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 1.655 (S_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: 266 Temperature: 0.950000 Total energy: -641.926495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.926495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.385054 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -203.842 Base-Backbone interact. energy: -0.008 local terms energy: -207.859837 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -619.761769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.761769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.341662 (E_RNA) where: Base-Base interactions energy: -406.101 where: short stacking energy: -181.078 Base-Backbone interact. energy: -0.494 local terms energy: -215.747318 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 2.580 (S_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: 266 Temperature: 1.050000 Total energy: -601.916884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.040546 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -188.089 Base-Backbone interact. energy: -0.074 local terms energy: -191.733040 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -579.040953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.561450 (E_RNA) where: Base-Base interactions energy: -405.884 where: short stacking energy: -158.631 Base-Backbone interact. energy: 2.230 local terms energy: -176.906832 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. 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: -552.323579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.323579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.738489 (E_RNA) where: Base-Base interactions energy: -381.861 where: short stacking energy: -160.945 Base-Backbone interact. energy: 1.620 local terms energy: -173.497066 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 1.415 (S_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: 266 Temperature: 1.200000 Total energy: -528.253154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.253154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.366903 (E_RNA) where: Base-Base interactions energy: -351.270 where: short stacking energy: -158.148 Base-Backbone interact. energy: 1.211 local terms energy: -180.308348 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -539.607526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.607526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.478541 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -161.733 Base-Backbone interact. energy: 0.347 local terms energy: -158.224328 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 1.871 (S_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: 266 Temperature: 1.300000 Total energy: -481.556435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.556435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.613014 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.221 local terms energy: -154.280694 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. 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: -455.385480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.385480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.353763 (E_RNA) where: Base-Base interactions energy: -295.294 where: short stacking energy: -137.871 Base-Backbone interact. energy: -0.163 local terms energy: -164.897047 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -654.683190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.683190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.196893 (E_RNA) where: Base-Base interactions energy: -453.237 where: short stacking energy: -211.141 Base-Backbone interact. energy: -0.136 local terms energy: -203.823600 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -639.533410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.533410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.976303 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -196.236 Base-Backbone interact. energy: -0.161 local terms energy: -202.943311 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 1.443 (S_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: -626.923919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.923919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.370624 (E_RNA) where: Base-Base interactions energy: -426.124 where: short stacking energy: -184.476 Base-Backbone interact. energy: -0.990 local terms energy: -202.256406 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -583.812353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.812353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.746027 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -173.957 Base-Backbone interact. energy: -0.287 local terms energy: -194.132247 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -54.406 Dist. restrs. and SS energy: 2.934 (S_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: -602.763232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.763232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.570678 (E_RNA) where: Base-Base interactions energy: -407.221 where: short stacking energy: -189.068 Base-Backbone interact. energy: -0.904 local terms energy: -196.445974 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -61.017 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. 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: -560.548929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.548929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.853665 (E_RNA) where: Base-Base interactions energy: -374.730 where: short stacking energy: -149.121 Base-Backbone interact. energy: -1.386 local terms energy: -184.737939 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.305 (S_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: 267 Temperature: 1.200000 Total energy: -553.359356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.359356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.660344 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -163.313 Base-Backbone interact. energy: 2.723 local terms energy: -181.718394 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -545.184810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.184810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.567764 (E_RNA) where: Base-Base interactions energy: -351.586 where: short stacking energy: -148.325 Base-Backbone interact. energy: -2.199 local terms energy: -191.782712 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.383 (S_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: 267 Temperature: 1.300000 Total energy: -528.654490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.654490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.601530 (E_RNA) where: Base-Base interactions energy: -345.234 where: short stacking energy: -144.768 Base-Backbone interact. energy: -0.045 local terms energy: -186.322701 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. 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: -426.269612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.269612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.044004 (E_RNA) where: Base-Base interactions energy: -280.530 where: short stacking energy: -130.569 Base-Backbone interact. energy: -0.398 local terms energy: -148.115963 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -650.494023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.494023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.949646 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -193.933 Base-Backbone interact. energy: -0.536 local terms energy: -213.401251 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -60.923 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -652.473486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.473486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.066774 (E_RNA) where: Base-Base interactions energy: -452.331 where: short stacking energy: -202.431 Base-Backbone interact. energy: -0.160 local terms energy: -201.575820 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -64.670 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -608.666398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.666398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.073826 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -175.283 Base-Backbone interact. energy: -0.528 local terms energy: -197.169056 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -611.445237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.445237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.643893 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -182.707 Base-Backbone interact. energy: -0.387 local terms energy: -193.473221 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -61.274 Dist. restrs. and SS energy: 2.199 (S_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: 268 Temperature: 1.100000 Total energy: -590.941088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.941088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.826940 (E_RNA) where: Base-Base interactions energy: -413.922 where: short stacking energy: -169.897 Base-Backbone interact. energy: 1.057 local terms energy: -180.961611 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -572.228326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.904709 (E_RNA) where: Base-Base interactions energy: -390.692 where: short stacking energy: -178.110 Base-Backbone interact. energy: -0.499 local terms energy: -182.714160 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 1.676 (S_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: 268 Temperature: 1.200000 Total energy: -555.461281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.461281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.497672 (E_RNA) where: Base-Base interactions energy: -377.207 where: short stacking energy: -159.047 Base-Backbone interact. energy: 0.423 local terms energy: -180.713593 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -523.622438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.622438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.510491 (E_RNA) where: Base-Base interactions energy: -358.901 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.139 local terms energy: -167.470424 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -514.435899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.435899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.735717 (E_RNA) where: Base-Base interactions energy: -344.120 where: short stacking energy: -139.944 Base-Backbone interact. energy: -0.367 local terms energy: -171.249194 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. 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: -427.033524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.033524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.402352 (E_RNA) where: Base-Base interactions energy: -291.150 where: short stacking energy: -120.010 Base-Backbone interact. energy: 0.443 local terms energy: -140.694905 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -646.033117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.033117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.728028 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -194.891 Base-Backbone interact. energy: -0.057 local terms energy: -219.876935 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -63.124 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -626.303778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.303778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.185846 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -179.850 Base-Backbone interact. energy: -0.023 local terms energy: -207.546463 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: 1.882 (S_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: 269 Temperature: 1.000000 Total energy: -625.804963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.804963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.321986 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -197.910 Base-Backbone interact. energy: -0.579 local terms energy: -203.336134 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -60.396 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -619.353349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.353349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.690948 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -184.106 Base-Backbone interact. energy: -1.971 local terms energy: -198.021159 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 2.338 (S_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: 269 Temperature: 1.100000 Total energy: -594.702494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.702494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.711263 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -181.488 Base-Backbone interact. energy: -0.016 local terms energy: -194.190335 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -59.733 Dist. restrs. and SS energy: 2.009 (S_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: 269 Temperature: 1.150000 Total energy: -574.707219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.707219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.645915 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -170.875 Base-Backbone interact. energy: 0.098 local terms energy: -200.348677 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -574.054771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.054771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.144234 (E_RNA) where: Base-Base interactions energy: -397.224 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.844 local terms energy: -178.075859 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -568.518288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.353153 (E_RNA) where: Base-Base interactions energy: -381.429 where: short stacking energy: -176.059 Base-Backbone interact. energy: -0.169 local terms energy: -188.755407 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: 1.835 (S_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: 269 Temperature: 1.300000 Total energy: -493.216905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.216905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.123577 (E_RNA) where: Base-Base interactions energy: -345.193 where: short stacking energy: -148.790 Base-Backbone interact. energy: 0.370 local terms energy: -149.300560 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. 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: -398.180121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.180121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.078825 (E_RNA) where: Base-Base interactions energy: -259.773 where: short stacking energy: -108.586 Base-Backbone interact. energy: -1.185 local terms energy: -141.119861 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -640.919327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.919327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.325670 (E_RNA) where: Base-Base interactions energy: -441.243 where: short stacking energy: -201.324 Base-Backbone interact. energy: -1.043 local terms energy: -201.038806 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -624.339201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.339201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.410179 (E_RNA) where: Base-Base interactions energy: -423.075 where: short stacking energy: -180.633 Base-Backbone interact. energy: -0.101 local terms energy: -203.233806 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 2.071 (S_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: 270 Temperature: 1.000000 Total energy: -618.704970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.704970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.477995 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -184.383 Base-Backbone interact. energy: -0.301 local terms energy: -206.717884 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -63.497 Dist. restrs. and SS energy: 1.773 (S_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: 270 Temperature: 1.050000 Total energy: -590.841625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.033186 (E_RNA) where: Base-Base interactions energy: -392.484 where: short stacking energy: -172.339 Base-Backbone interact. energy: -1.016 local terms energy: -199.533539 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 2.192 (S_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: -603.246821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.246821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.319313 (E_RNA) where: Base-Base interactions energy: -409.999 where: short stacking energy: -183.644 Base-Backbone interact. energy: 0.005 local terms energy: -195.324908 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: 2.072 (S_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: 270 Temperature: 1.150000 Total energy: -570.873578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.873578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.803354 (E_RNA) where: Base-Base interactions energy: -375.626 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.968 local terms energy: -196.209392 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -62.011 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -581.681033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.681033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.908450 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.113 local terms energy: -180.403929 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. 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: -536.467491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.467491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.513762 (E_RNA) where: Base-Base interactions energy: -363.764 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.162 local terms energy: -173.588102 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 1.046 (S_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: 270 Temperature: 1.300000 Total energy: -437.817637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.817637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.418109 (E_RNA) where: Base-Base interactions energy: -299.038 where: short stacking energy: -127.724 Base-Backbone interact. energy: -0.975 local terms energy: -140.405319 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 2.600 (S_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: 270 Temperature: 1.350000 Total energy: -425.394358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.394358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.351659 (E_RNA) where: Base-Base interactions energy: -290.098 where: short stacking energy: -127.262 Base-Backbone interact. energy: -0.552 local terms energy: -138.702266 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -645.543074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.543074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.311045 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -196.665 Base-Backbone interact. energy: -1.168 local terms energy: -203.907332 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -57.873 Dist. restrs. and SS energy: 1.768 (S_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: 271 Temperature: 0.950000 Total energy: -645.840298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.840298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.330785 (E_RNA) where: Base-Base interactions energy: -442.232 where: short stacking energy: -192.206 Base-Backbone interact. energy: -0.304 local terms energy: -205.794844 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -619.188355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.188355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.661994 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.584 local terms energy: -203.543691 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 2.474 (S_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: 271 Temperature: 1.050000 Total energy: -610.104235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.104235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.477880 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -188.909 Base-Backbone interact. energy: 0.422 local terms energy: -204.836397 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -597.984803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.984803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.667674 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -191.198 Base-Backbone interact. energy: -0.259 local terms energy: -187.262847 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: 1.683 (S_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: 271 Temperature: 1.150000 Total energy: -570.996783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.996783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875651 (E_RNA) where: Base-Base interactions energy: -390.610 where: short stacking energy: -174.540 Base-Backbone interact. energy: -1.056 local terms energy: -181.209653 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -544.165798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.165798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634237 (E_RNA) where: Base-Base interactions energy: -372.790 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.025 local terms energy: -174.818742 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. 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: -555.014068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.393376 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -144.797 Base-Backbone interact. energy: 1.924 local terms energy: -178.631333 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: 1.379 (S_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: 271 Temperature: 1.300000 Total energy: -410.836846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.836846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.526876 (E_RNA) where: Base-Base interactions energy: -276.905 where: short stacking energy: -113.585 Base-Backbone interact. energy: -0.635 local terms energy: -136.986464 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 3.690 (S_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: 271 Temperature: 1.350000 Total energy: -443.093535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.093535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.300773 (E_RNA) where: Base-Base interactions energy: -299.328 where: short stacking energy: -122.460 Base-Backbone interact. energy: 5.206 local terms energy: -152.179182 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -655.720504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.720504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.711462 (E_RNA) where: Base-Base interactions energy: -449.709 where: short stacking energy: -199.758 Base-Backbone interact. energy: -0.242 local terms energy: -207.760135 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -60.465 Dist. restrs. and SS energy: 1.991 (S_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: 272 Temperature: 0.950000 Total energy: -645.106324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.106324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.736273 (E_RNA) where: Base-Base interactions energy: -448.028 where: short stacking energy: -196.213 Base-Backbone interact. energy: -0.160 local terms energy: -198.547547 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -56.911 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -628.610243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.610243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.422338 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -194.948 Base-Backbone interact. energy: -0.108 local terms energy: -213.328319 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -597.223387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.223387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.152686 (E_RNA) where: Base-Base interactions energy: -409.504 where: short stacking energy: -177.005 Base-Backbone interact. energy: -0.777 local terms energy: -188.872157 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -600.679980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.679980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756818 (E_RNA) where: Base-Base interactions energy: -402.301 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.303 local terms energy: -200.152859 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: 2.077 (S_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: 272 Temperature: 1.150000 Total energy: -568.993755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.993755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810942 (E_RNA) where: Base-Base interactions energy: -380.759 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.710 local terms energy: -188.341997 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -549.594875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.594875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.623380 (E_RNA) where: Base-Base interactions energy: -374.547 where: short stacking energy: -146.071 Base-Backbone interact. energy: -0.433 local terms energy: -176.643692 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. 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: -547.172052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.172052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.448016 (E_RNA) where: Base-Base interactions energy: -353.798 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.920 local terms energy: -193.729111 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 1.276 (S_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: 272 Temperature: 1.300000 Total energy: -482.527335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.527335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.068789 (E_RNA) where: Base-Base interactions energy: -322.399 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.127 local terms energy: -161.542628 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. 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: -407.652231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.652231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.169788 (E_RNA) where: Base-Base interactions energy: -264.782 where: short stacking energy: -96.592 Base-Backbone interact. energy: -0.025 local terms energy: -145.363219 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -650.641895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.641895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.814072 (E_RNA) where: Base-Base interactions energy: -445.864 where: short stacking energy: -197.208 Base-Backbone interact. energy: -0.514 local terms energy: -206.435852 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 2.172 (S_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: 273 Temperature: 0.950000 Total energy: -624.852903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.852903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.980690 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -186.617 Base-Backbone interact. energy: -0.380 local terms energy: -218.503616 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -619.444215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.444215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.404868 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -190.450 Base-Backbone interact. energy: -0.064 local terms energy: -203.028764 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -55.727 Dist. restrs. and SS energy: 2.961 (S_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: 273 Temperature: 1.050000 Total energy: -601.145288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.145288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786824 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -184.979 Base-Backbone interact. energy: -0.124 local terms energy: -203.843128 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -57.223 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -609.637677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.637677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.422596 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -186.811 Base-Backbone interact. energy: 0.357 local terms energy: -194.851322 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -59.373 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -562.102099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.084596 (E_RNA) where: Base-Base interactions energy: -391.693 where: short stacking energy: -182.010 Base-Backbone interact. energy: -0.417 local terms energy: -170.975302 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -521.984182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.984182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.692798 (E_RNA) where: Base-Base interactions energy: -345.520 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.592 local terms energy: -176.581219 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. 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: -550.260970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.260970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.795791 (E_RNA) where: Base-Base interactions energy: -376.191 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.334 local terms energy: -174.270926 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -512.060143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.060143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.474517 (E_RNA) where: Base-Base interactions energy: -351.184 where: short stacking energy: -151.763 Base-Backbone interact. energy: -0.057 local terms energy: -164.233802 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. 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: -418.637258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.637258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.692467 (E_RNA) where: Base-Base interactions energy: -281.581 where: short stacking energy: -108.156 Base-Backbone interact. energy: 2.120 local terms energy: -144.231860 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -654.449976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.449976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.432277 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -197.112 Base-Backbone interact. energy: -0.093 local terms energy: -222.482249 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -650.108871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.108871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.158472 (E_RNA) where: Base-Base interactions energy: -449.320 where: short stacking energy: -201.891 Base-Backbone interact. energy: -0.243 local terms energy: -203.595538 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -61.379 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -615.559858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.559858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.809898 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -189.989 Base-Backbone interact. energy: -0.253 local terms energy: -191.237585 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -58.525 Dist. restrs. and SS energy: 2.250 (S_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: 274 Temperature: 1.050000 Total energy: -610.004938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.004938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.121101 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -191.907 Base-Backbone interact. energy: -0.032 local terms energy: -193.659301 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -58.944 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -587.495362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.495362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.395573 (E_RNA) where: Base-Base interactions energy: -403.190 where: short stacking energy: -188.682 Base-Backbone interact. energy: -0.020 local terms energy: -187.186386 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 2.900 (S_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: 274 Temperature: 1.150000 Total energy: -581.285493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.242783 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -176.191 Base-Backbone interact. energy: -0.392 local terms energy: -191.381517 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -56.967 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -570.620830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.963881 (E_RNA) where: Base-Base interactions energy: -379.574 where: short stacking energy: -159.839 Base-Backbone interact. energy: 0.308 local terms energy: -193.698681 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 2.343 (S_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: 274 Temperature: 1.250000 Total energy: -557.242662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.242662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.306908 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.225 local terms energy: -183.541865 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: 2.064 (S_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: 274 Temperature: 1.300000 Total energy: -531.062819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.062819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.795016 (E_RNA) where: Base-Base interactions energy: -361.017 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.089 local terms energy: -172.689150 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. 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: -456.863486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.863486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.913014 (E_RNA) where: Base-Base interactions energy: -299.238 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.193 local terms energy: -158.481886 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -653.448435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.448435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.026126 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -189.872 Base-Backbone interact. energy: -0.129 local terms energy: -225.166879 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -66.929 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -646.307975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.307975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.230542 (E_RNA) where: Base-Base interactions energy: -437.405 where: short stacking energy: -200.421 Base-Backbone interact. energy: -0.148 local terms energy: -210.677372 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -617.377370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.377370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.618079 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -196.758 Base-Backbone interact. energy: -0.321 local terms energy: -203.499425 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: 2.241 (S_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: 275 Temperature: 1.050000 Total energy: -636.718847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.718847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.622775 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -197.344 Base-Backbone interact. energy: -1.229 local terms energy: -208.255886 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -577.958620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127306 (E_RNA) where: Base-Base interactions energy: -396.422 where: short stacking energy: -177.769 Base-Backbone interact. energy: 0.012 local terms energy: -184.717116 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 3.169 (S_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: 275 Temperature: 1.150000 Total energy: -578.217978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.217978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.814290 (E_RNA) where: Base-Base interactions energy: -393.739 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.623 local terms energy: -185.452291 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -545.438707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.438707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.738502 (E_RNA) where: Base-Base interactions energy: -372.308 where: short stacking energy: -163.956 Base-Backbone interact. energy: 1.024 local terms energy: -175.454597 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 1.300 (S_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: 275 Temperature: 1.250000 Total energy: -520.694554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.694554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.344650 (E_RNA) where: Base-Base interactions energy: -362.950 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.283 local terms energy: -160.111618 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 2.650 (S_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: 275 Temperature: 1.300000 Total energy: -479.225848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.225848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.832412 (E_RNA) where: Base-Base interactions energy: -326.949 where: short stacking energy: -149.982 Base-Backbone interact. energy: 1.260 local terms energy: -160.142850 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. 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: -456.123306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.123306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.198631 (E_RNA) where: Base-Base interactions energy: -321.718 where: short stacking energy: -135.273 Base-Backbone interact. energy: 2.746 local terms energy: -139.226599 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -651.465960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.465960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.507138 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -199.156 Base-Backbone interact. energy: -0.312 local terms energy: -214.550334 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -660.053649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.053649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.089827 (E_RNA) where: Base-Base interactions energy: -452.858 where: short stacking energy: -205.323 Base-Backbone interact. energy: -0.483 local terms energy: -208.748715 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -63.384 Dist. restrs. and SS energy: 2.036 (S_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: 276 Temperature: 1.000000 Total energy: -619.943687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.943687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.241871 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -189.318 Base-Backbone interact. energy: -0.104 local terms energy: -195.812136 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 2.298 (S_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: 276 Temperature: 1.050000 Total energy: -618.741203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.741203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.507080 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -197.007 Base-Backbone interact. energy: 0.129 local terms energy: -187.616865 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -593.847264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490421 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.521 local terms energy: -194.098582 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -550.285773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.285773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.309111 (E_RNA) where: Base-Base interactions energy: -361.039 where: short stacking energy: -154.153 Base-Backbone interact. energy: -1.768 local terms energy: -190.501372 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -548.775288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.775288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.433208 (E_RNA) where: Base-Base interactions energy: -380.627 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.391 local terms energy: -169.415592 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. 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: -546.198126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.198126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.299613 (E_RNA) where: Base-Base interactions energy: -378.784 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.244 local terms energy: -169.271605 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 2.101 (S_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: 276 Temperature: 1.300000 Total energy: -484.027410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.027410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.001228 (E_RNA) where: Base-Base interactions energy: -334.704 where: short stacking energy: -125.241 Base-Backbone interact. energy: -0.289 local terms energy: -150.008122 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.974 (S_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: 276 Temperature: 1.350000 Total energy: -464.832336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.832336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.057126 (E_RNA) where: Base-Base interactions energy: -315.537 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.893 local terms energy: -151.627405 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -645.834563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.834563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.091886 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -192.892 Base-Backbone interact. energy: -0.328 local terms energy: -211.989912 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -638.031911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.031911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.455459 (E_RNA) where: Base-Base interactions energy: -431.223 where: short stacking energy: -193.935 Base-Backbone interact. energy: -0.424 local terms energy: -208.807789 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: 2.424 (S_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: 277 Temperature: 1.000000 Total energy: -616.387524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.387524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.219676 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -192.856 Base-Backbone interact. energy: 0.140 local terms energy: -204.210672 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -605.835874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.835874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.027828 (E_RNA) where: Base-Base interactions energy: -410.654 where: short stacking energy: -184.805 Base-Backbone interact. energy: -0.986 local terms energy: -195.387750 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 1.192 (S_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: 277 Temperature: 1.100000 Total energy: -591.346520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.346520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.084093 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -181.082 Base-Backbone interact. energy: -0.524 local terms energy: -180.599316 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -574.701921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.899899 (E_RNA) where: Base-Base interactions energy: -387.011 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.274 local terms energy: -189.615167 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -54.321 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -578.777660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.378091 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -174.232 Base-Backbone interact. energy: -0.765 local terms energy: -181.542776 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.600 (S_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: 277 Temperature: 1.250000 Total energy: -486.871153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.871153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.563828 (E_RNA) where: Base-Base interactions energy: -330.043 where: short stacking energy: -124.124 Base-Backbone interact. energy: -0.375 local terms energy: -157.146018 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.693 (S_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: 277 Temperature: 1.300000 Total energy: -492.933025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.933025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.861319 (E_RNA) where: Base-Base interactions energy: -335.213 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.978 local terms energy: -157.669520 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.928 (S_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: 277 Temperature: 1.350000 Total energy: -468.456896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.456896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.224542 (E_RNA) where: Base-Base interactions energy: -317.490 where: short stacking energy: -126.805 Base-Backbone interact. energy: 0.232 local terms energy: -155.966620 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -655.590485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.590485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.547483 (E_RNA) where: Base-Base interactions energy: -454.596 where: short stacking energy: -200.254 Base-Backbone interact. energy: -0.766 local terms energy: -202.186060 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -61.763 Dist. restrs. and SS energy: 1.957 (S_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: 278 Temperature: 0.950000 Total energy: -624.849410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.849410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.162535 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -182.855 Base-Backbone interact. energy: -0.137 local terms energy: -207.342583 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: 2.313 (S_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: 278 Temperature: 1.000000 Total energy: -619.382383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.382383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.505063 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -189.876 Base-Backbone interact. energy: -0.033 local terms energy: -208.138407 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -57.088 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -592.667048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.667048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010814 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -177.123 Base-Backbone interact. energy: -0.171 local terms energy: -191.434151 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -600.636276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.636276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.197695 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -179.051 Base-Backbone interact. energy: 2.504 local terms energy: -186.378666 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 2.561 (S_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: 278 Temperature: 1.150000 Total energy: -580.210773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.210773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.545640 (E_RNA) where: Base-Base interactions energy: -400.989 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.196 local terms energy: -181.361512 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -54.480 Dist. restrs. and SS energy: 2.335 (S_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: 278 Temperature: 1.200000 Total energy: -538.853537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.853537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782292 (E_RNA) where: Base-Base interactions energy: -353.738 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.484 local terms energy: -188.559930 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 3.929 (S_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: 278 Temperature: 1.250000 Total energy: -548.249977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.249977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.409045 (E_RNA) where: Base-Base interactions energy: -372.937 where: short stacking energy: -167.922 Base-Backbone interact. energy: 0.255 local terms energy: -178.727237 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 3.159 (S_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: 278 Temperature: 1.300000 Total energy: -525.848612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.848612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.535573 (E_RNA) where: Base-Base interactions energy: -355.808 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.523 local terms energy: -171.204469 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 1.687 (S_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: 278 Temperature: 1.350000 Total energy: -435.755926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.755926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.321400 (E_RNA) where: Base-Base interactions energy: -283.671 where: short stacking energy: -113.108 Base-Backbone interact. energy: -1.870 local terms energy: -155.780206 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -646.695761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.695761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.819683 (E_RNA) where: Base-Base interactions energy: -440.621 where: short stacking energy: -199.348 Base-Backbone interact. energy: -0.968 local terms energy: -207.230602 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: 2.124 (S_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: 279 Temperature: 0.950000 Total energy: -635.793055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.793055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.090011 (E_RNA) where: Base-Base interactions energy: -427.161 where: short stacking energy: -189.736 Base-Backbone interact. energy: -0.298 local terms energy: -210.630164 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -58.420 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -630.681147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.681147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.939640 (E_RNA) where: Base-Base interactions energy: -431.009 where: short stacking energy: -199.715 Base-Backbone interact. energy: -0.024 local terms energy: -200.907161 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -600.724874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.724874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.137700 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -183.578 Base-Backbone interact. energy: -0.754 local terms energy: -193.807719 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -586.890525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.772344 (E_RNA) where: Base-Base interactions energy: -381.239 where: short stacking energy: -175.604 Base-Backbone interact. energy: -0.862 local terms energy: -207.671249 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: 2.882 (S_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: 279 Temperature: 1.150000 Total energy: -593.452789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425391 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.231 local terms energy: -183.379639 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: 2.973 (S_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: 279 Temperature: 1.200000 Total energy: -525.986463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.986463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.723215 (E_RNA) where: Base-Base interactions energy: -357.128 where: short stacking energy: -146.199 Base-Backbone interact. energy: -0.723 local terms energy: -168.872863 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.737 (S_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: 279 Temperature: 1.250000 Total energy: -524.839355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.839355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.587121 (E_RNA) where: Base-Base interactions energy: -355.501 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.087 local terms energy: -171.999359 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 2.748 (S_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: 279 Temperature: 1.300000 Total energy: -447.284028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.284028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.666153 (E_RNA) where: Base-Base interactions energy: -306.036 where: short stacking energy: -131.506 Base-Backbone interact. energy: 1.228 local terms energy: -144.858532 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 2.382 (S_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: 279 Temperature: 1.350000 Total energy: -416.583939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.583939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.395665 (E_RNA) where: Base-Base interactions energy: -279.253 where: short stacking energy: -104.420 Base-Backbone interact. energy: -0.470 local terms energy: -137.672283 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. 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: -657.837034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.837034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.612920 (E_RNA) where: Base-Base interactions energy: -441.008 where: short stacking energy: -196.005 Base-Backbone interact. energy: -0.563 local terms energy: -218.041870 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -61.275 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -641.875696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.875696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.835716 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -205.832 Base-Backbone interact. energy: -0.555 local terms energy: -208.338534 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -59.849 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -615.033178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.033178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.757128 (E_RNA) where: Base-Base interactions energy: -409.980 where: short stacking energy: -174.796 Base-Backbone interact. energy: 2.690 local terms energy: -208.466627 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -598.329093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.329093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.673203 (E_RNA) where: Base-Base interactions energy: -399.433 where: short stacking energy: -185.194 Base-Backbone interact. energy: -0.471 local terms energy: -200.768911 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -63.286 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -585.098300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.098300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.853099 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -175.895 Base-Backbone interact. energy: -0.619 local terms energy: -202.022575 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -54.777 Dist. restrs. and SS energy: 1.755 (S_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: 280 Temperature: 1.150000 Total energy: -577.092121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.092121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361789 (E_RNA) where: Base-Base interactions energy: -389.308 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.848 local terms energy: -187.205085 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -563.441726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.585060 (E_RNA) where: Base-Base interactions energy: -383.837 where: short stacking energy: -171.998 Base-Backbone interact. energy: 1.245 local terms energy: -183.992868 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -521.159438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.159438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.696911 (E_RNA) where: Base-Base interactions energy: -352.633 where: short stacking energy: -140.884 Base-Backbone interact. energy: 0.584 local terms energy: -169.647127 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -478.961829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.961829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.443256 (E_RNA) where: Base-Base interactions energy: -326.462 where: short stacking energy: -128.109 Base-Backbone interact. energy: -0.227 local terms energy: -154.755033 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 2.481 (S_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: 280 Temperature: 1.350000 Total energy: -444.857565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.857565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.342346 (E_RNA) where: Base-Base interactions energy: -287.146 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.422 local terms energy: -164.774425 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 7.485 (S_DIST_RNA) chem. 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: -654.453613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.453613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.313894 (E_RNA) where: Base-Base interactions energy: -446.282 where: short stacking energy: -197.969 Base-Backbone interact. energy: -0.007 local terms energy: -211.024012 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -640.396229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.396229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.292493 (E_RNA) where: Base-Base interactions energy: -439.573 where: short stacking energy: -195.445 Base-Backbone interact. energy: -0.980 local terms energy: -201.740114 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -59.848 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -607.035739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.035739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824450 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -175.404 Base-Backbone interact. energy: 2.625 local terms energy: -201.202922 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -59.528 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -581.750082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.750082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.454979 (E_RNA) where: Base-Base interactions energy: -397.133 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.767 local terms energy: -185.555353 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -585.638653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.638653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205931 (E_RNA) where: Base-Base interactions energy: -387.801 where: short stacking energy: -177.867 Base-Backbone interact. energy: -0.194 local terms energy: -199.211559 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -55.722 Dist. restrs. and SS energy: 1.567 (S_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: 281 Temperature: 1.150000 Total energy: -577.563540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.563540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.352090 (E_RNA) where: Base-Base interactions energy: -382.669 where: short stacking energy: -170.467 Base-Backbone interact. energy: 0.878 local terms energy: -197.561035 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -564.284047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.284047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.596922 (E_RNA) where: Base-Base interactions energy: -377.503 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.315 local terms energy: -189.778432 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -54.284 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -500.737740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.666656 (E_RNA) where: Base-Base interactions energy: -348.155 where: short stacking energy: -144.302 Base-Backbone interact. energy: -1.854 local terms energy: -153.657651 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 2.929 (S_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: 281 Temperature: 1.300000 Total energy: -521.150674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.150674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.879655 (E_RNA) where: Base-Base interactions energy: -353.445 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.326 local terms energy: -170.108724 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 2.729 (S_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: 281 Temperature: 1.350000 Total energy: -428.969549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.969549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.022880 (E_RNA) where: Base-Base interactions energy: -290.331 where: short stacking energy: -128.813 Base-Backbone interact. energy: 1.812 local terms energy: -144.504280 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. 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: -639.787007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.787007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.613848 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -194.108 Base-Backbone interact. energy: -0.175 local terms energy: -200.315043 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -63.971 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -637.231727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.231727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.679336 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -199.396 Base-Backbone interact. energy: 0.043 local terms energy: -209.560496 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -64.294 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -599.330739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.330739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.035154 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -172.811 Base-Backbone interact. energy: 1.215 local terms energy: -201.375512 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -589.691650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.546017 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -184.739 Base-Backbone interact. energy: -0.514 local terms energy: -200.742303 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -62.621 Dist. restrs. and SS energy: 2.854 (S_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: -584.169437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.169437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078807 (E_RNA) where: Base-Base interactions energy: -397.423 where: short stacking energy: -164.568 Base-Backbone interact. energy: 0.974 local terms energy: -189.630494 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -562.739535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.739535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442100 (E_RNA) where: Base-Base interactions energy: -364.328 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.941 local terms energy: -198.173408 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -545.227414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.227414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.403423 (E_RNA) where: Base-Base interactions energy: -368.156 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.033 local terms energy: -179.215015 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -526.620194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.620194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.816614 (E_RNA) where: Base-Base interactions energy: -344.974 where: short stacking energy: -149.236 Base-Backbone interact. energy: 2.367 local terms energy: -186.209596 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 2.196 (S_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: 282 Temperature: 1.300000 Total energy: -487.364248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.364248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.867470 (E_RNA) where: Base-Base interactions energy: -327.469 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.064 local terms energy: -164.334191 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 4.503 (S_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: 282 Temperature: 1.350000 Total energy: -482.220869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.220869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.354263 (E_RNA) where: Base-Base interactions energy: -324.790 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.887 local terms energy: -157.676755 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. 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: -655.069734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.069734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.708514 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -196.373 Base-Backbone interact. energy: -0.500 local terms energy: -218.208984 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -657.805501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.805501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.126696 (E_RNA) where: Base-Base interactions energy: -458.935 where: short stacking energy: -201.946 Base-Backbone interact. energy: -0.082 local terms energy: -201.109585 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -62.949 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -607.751488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.751488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.292238 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -183.864 Base-Backbone interact. energy: -0.259 local terms energy: -191.364739 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -628.957213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.957213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.835650 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -189.437 Base-Backbone interact. energy: -0.673 local terms energy: -196.143914 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 2.878 (S_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: 283 Temperature: 1.100000 Total energy: -587.616124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.616124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840149 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -165.178 Base-Backbone interact. energy: -1.446 local terms energy: -183.893512 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. 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: -572.196774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.196774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.019412 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.117 local terms energy: -171.658132 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -550.219375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.219375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.618562 (E_RNA) where: Base-Base interactions energy: -366.926 where: short stacking energy: -166.542 Base-Backbone interact. energy: 0.354 local terms energy: -185.046086 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -556.721470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.227058 (E_RNA) where: Base-Base interactions energy: -394.732 where: short stacking energy: -169.449 Base-Backbone interact. energy: 0.120 local terms energy: -163.614536 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 1.506 (S_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: -488.004146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.004146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.980515 (E_RNA) where: Base-Base interactions energy: -322.775 where: short stacking energy: -147.170 Base-Backbone interact. energy: 2.666 local terms energy: -170.871546 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 2.976 (S_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: 283 Temperature: 1.350000 Total energy: -444.599049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.599049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.947510 (E_RNA) where: Base-Base interactions energy: -283.125 where: short stacking energy: -112.853 Base-Backbone interact. energy: 3.050 local terms energy: -165.872484 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. 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: -658.583991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.583991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.503120 (E_RNA) where: Base-Base interactions energy: -451.353 where: short stacking energy: -205.283 Base-Backbone interact. energy: -0.022 local terms energy: -209.127999 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -63.657 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -660.514046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.514046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.456783 (E_RNA) where: Base-Base interactions energy: -455.061 where: short stacking energy: -199.171 Base-Backbone interact. energy: -0.416 local terms energy: -206.979123 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -64.126 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -633.978965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.978965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.260790 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -183.987 Base-Backbone interact. energy: 0.020 local terms energy: -211.165957 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -612.045231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.045231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.352146 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -185.268 Base-Backbone interact. energy: 1.099 local terms energy: -198.776066 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: 1.307 (S_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: 284 Temperature: 1.100000 Total energy: -587.477010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.382970 (E_RNA) where: Base-Base interactions energy: -402.966 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.171 local terms energy: -186.246517 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. 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: -572.739634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.739634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150396 (E_RNA) where: Base-Base interactions energy: -393.248 where: short stacking energy: -168.362 Base-Backbone interact. energy: 4.189 local terms energy: -185.091759 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -54.691 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -552.805199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.805199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.357783 (E_RNA) where: Base-Base interactions energy: -380.133 where: short stacking energy: -156.084 Base-Backbone interact. energy: 0.507 local terms energy: -175.731188 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -538.841230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.841230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.621441 (E_RNA) where: Base-Base interactions energy: -379.280 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.154 local terms energy: -161.187643 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 1.780 (S_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: -467.040361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.040361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.020487 (E_RNA) where: Base-Base interactions energy: -300.789 where: short stacking energy: -128.599 Base-Backbone interact. energy: -0.709 local terms energy: -170.522044 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 4.980 (S_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: 284 Temperature: 1.350000 Total energy: -449.362831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.362831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.964093 (E_RNA) where: Base-Base interactions energy: -302.314 where: short stacking energy: -128.032 Base-Backbone interact. energy: 0.711 local terms energy: -150.361161 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. 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: -660.921939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.921939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.549368 (E_RNA) where: Base-Base interactions energy: -458.448 where: short stacking energy: -202.927 Base-Backbone interact. energy: -0.014 local terms energy: -205.087429 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -61.427 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -652.148438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.148438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.345162 (E_RNA) where: Base-Base interactions energy: -447.023 where: short stacking energy: -196.122 Base-Backbone interact. energy: -0.114 local terms energy: -206.208186 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -59.909 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -631.029193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.029193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.720935 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -191.845 Base-Backbone interact. energy: 0.002 local terms energy: -203.198174 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -59.168 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -603.690196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.690196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.307090 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -180.316 Base-Backbone interact. energy: -0.314 local terms energy: -186.853572 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 2.617 (S_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: 285 Temperature: 1.100000 Total energy: -584.330632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.330632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206704 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -161.403 Base-Backbone interact. energy: -2.689 local terms energy: -186.026515 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 1.876 (S_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: 285 Temperature: 1.150000 Total energy: -581.399465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.399465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.439338 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -172.701 Base-Backbone interact. energy: -1.081 local terms energy: -186.396532 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -53.647 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -545.007228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.007228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.586557 (E_RNA) where: Base-Base interactions energy: -378.766 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.203 local terms energy: -168.617504 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 2.579 (S_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: 285 Temperature: 1.250000 Total energy: -511.004493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.004493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.537284 (E_RNA) where: Base-Base interactions energy: -350.352 where: short stacking energy: -150.054 Base-Backbone interact. energy: 1.308 local terms energy: -163.493519 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -495.172620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.172620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.924809 (E_RNA) where: Base-Base interactions energy: -350.422 where: short stacking energy: -152.163 Base-Backbone interact. energy: 2.315 local terms energy: -148.818273 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 1.752 (S_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: 285 Temperature: 1.350000 Total energy: -469.390381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.390381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.059487 (E_RNA) where: Base-Base interactions energy: -318.268 where: short stacking energy: -125.621 Base-Backbone interact. energy: -0.896 local terms energy: -152.894954 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -673.546493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.546493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.030318 (E_RNA) where: Base-Base interactions energy: -461.931 where: short stacking energy: -202.772 Base-Backbone interact. energy: -0.978 local terms energy: -212.120648 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: 1.484 (S_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: 286 Temperature: 0.950000 Total energy: -644.744602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.744602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.838020 (E_RNA) where: Base-Base interactions energy: -449.050 where: short stacking energy: -192.056 Base-Backbone interact. energy: -0.080 local terms energy: -197.707959 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -606.920959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.920959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.713121 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -171.035 Base-Backbone interact. energy: 0.370 local terms energy: -199.800489 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -607.943297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.943297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.481174 (E_RNA) where: Base-Base interactions energy: -418.901 where: short stacking energy: -179.111 Base-Backbone interact. energy: -0.448 local terms energy: -191.132039 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -597.306358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.306358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.095148 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -184.649 Base-Backbone interact. energy: 2.229 local terms energy: -187.392938 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 2.789 (S_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: 286 Temperature: 1.150000 Total energy: -573.531107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.531107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.811477 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -172.485 Base-Backbone interact. energy: -1.152 local terms energy: -188.467687 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -532.615428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.615428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.288608 (E_RNA) where: Base-Base interactions energy: -359.834 where: short stacking energy: -148.590 Base-Backbone interact. energy: -1.564 local terms energy: -171.890065 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.673 (S_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: 286 Temperature: 1.250000 Total energy: -528.585646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.585646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.351573 (E_RNA) where: Base-Base interactions energy: -368.012 where: short stacking energy: -149.431 Base-Backbone interact. energy: 0.893 local terms energy: -163.233061 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -505.229164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.229164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.166379 (E_RNA) where: Base-Base interactions energy: -334.763 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.309 local terms energy: -174.093934 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 3.937 (S_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: 286 Temperature: 1.350000 Total energy: -456.035888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.035888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.215562 (E_RNA) where: Base-Base interactions energy: -301.470 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.196 local terms energy: -156.549148 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -655.326559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.326559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.398641 (E_RNA) where: Base-Base interactions energy: -450.246 where: short stacking energy: -214.929 Base-Backbone interact. energy: -0.099 local terms energy: -208.053607 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -67.231 Dist. restrs. and SS energy: 3.072 (S_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: 287 Temperature: 0.950000 Total energy: -652.191075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.191075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.400264 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -202.610 Base-Backbone interact. energy: -0.125 local terms energy: -209.835337 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -619.294083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.294083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.203882 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -194.927 Base-Backbone interact. energy: 0.519 local terms energy: -204.433388 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -603.333833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.333833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.121093 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -177.702 Base-Backbone interact. energy: -1.057 local terms energy: -188.148691 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -603.220537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.404388 (E_RNA) where: Base-Base interactions energy: -417.780 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.168 local terms energy: -188.455943 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 3.184 (S_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: 287 Temperature: 1.150000 Total energy: -561.274864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.426324 (E_RNA) where: Base-Base interactions energy: -386.809 where: short stacking energy: -179.446 Base-Backbone interact. energy: -0.312 local terms energy: -176.304690 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -61.618 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -548.979429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.979429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572487 (E_RNA) where: Base-Base interactions energy: -378.812 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.286 local terms energy: -171.474490 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 1.593 (S_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: 287 Temperature: 1.250000 Total energy: -528.679741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.679741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552976 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -151.313 Base-Backbone interact. energy: -0.640 local terms energy: -159.807850 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -500.528039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.528039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.071719 (E_RNA) where: Base-Base interactions energy: -337.007 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.271 local terms energy: -166.793868 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 3.544 (S_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: 287 Temperature: 1.350000 Total energy: -475.847822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.847822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.411073 (E_RNA) where: Base-Base interactions energy: -314.232 where: short stacking energy: -132.310 Base-Backbone interact. energy: -0.596 local terms energy: -162.583409 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -667.993735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.993735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.958585 (E_RNA) where: Base-Base interactions energy: -455.500 where: short stacking energy: -212.333 Base-Backbone interact. energy: -1.258 local terms energy: -214.200720 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: 2.965 (S_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: 288 Temperature: 0.950000 Total energy: -655.317201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.317201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.421060 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -199.696 Base-Backbone interact. energy: -0.697 local terms energy: -220.081595 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -67.530 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -628.966203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.966203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.872593 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -191.971 Base-Backbone interact. energy: -0.126 local terms energy: -208.584316 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -603.437089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.437089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.847628 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -181.823 Base-Backbone interact. energy: -0.011 local terms energy: -202.691036 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -597.323624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.425482 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.113 local terms energy: -188.209471 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 2.102 (S_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: 288 Temperature: 1.150000 Total energy: -573.542987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.542987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.722357 (E_RNA) where: Base-Base interactions energy: -378.556 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.581 local terms energy: -195.585295 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -566.533222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.533222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.487201 (E_RNA) where: Base-Base interactions energy: -385.379 where: short stacking energy: -170.491 Base-Backbone interact. energy: -1.818 local terms energy: -182.290315 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -54.135 Dist. restrs. and SS energy: 2.954 (S_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: 288 Temperature: 1.250000 Total energy: -511.276767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.276767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.355249 (E_RNA) where: Base-Base interactions energy: -345.811 where: short stacking energy: -144.414 Base-Backbone interact. energy: -1.383 local terms energy: -169.161113 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -484.946278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.946278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.821961 (E_RNA) where: Base-Base interactions energy: -322.051 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.289 local terms energy: -165.482509 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 2.876 (S_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: 288 Temperature: 1.350000 Total energy: -474.232636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.232636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.321313 (E_RNA) where: Base-Base interactions energy: -322.545 where: short stacking energy: -142.828 Base-Backbone interact. energy: -0.133 local terms energy: -152.642934 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -670.196260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.196260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.245273 (E_RNA) where: Base-Base interactions energy: -453.922 where: short stacking energy: -196.076 Base-Backbone interact. energy: 0.038 local terms energy: -219.360576 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. 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: -645.590465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.590465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.427961 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -191.226 Base-Backbone interact. energy: -0.521 local terms energy: -209.830894 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -57.475 Dist. restrs. and SS energy: 0.837 (S_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: 289 Temperature: 1.000000 Total energy: -631.482272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.482272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.702342 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -187.904 Base-Backbone interact. energy: -0.831 local terms energy: -210.402073 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -607.457807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.027546 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -173.241 Base-Backbone interact. energy: -1.396 local terms energy: -192.700611 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -593.245008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882594 (E_RNA) where: Base-Base interactions energy: -390.040 where: short stacking energy: -177.841 Base-Backbone interact. energy: 0.224 local terms energy: -206.066921 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -559.356957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.356957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.121078 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.222 local terms energy: -181.835393 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 1.764 (S_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: 289 Temperature: 1.200000 Total energy: -552.737614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.737614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.099731 (E_RNA) where: Base-Base interactions energy: -386.576 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.208 local terms energy: -168.316184 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 2.362 (S_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: 289 Temperature: 1.250000 Total energy: -524.946874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.946874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.596823 (E_RNA) where: Base-Base interactions energy: -356.912 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.460 local terms energy: -169.224994 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -484.150192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.150192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.327726 (E_RNA) where: Base-Base interactions energy: -334.834 where: short stacking energy: -139.294 Base-Backbone interact. energy: -2.201 local terms energy: -149.292846 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 2.178 (S_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: 289 Temperature: 1.350000 Total energy: -478.355592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.355592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.620726 (E_RNA) where: Base-Base interactions energy: -323.787 where: short stacking energy: -143.629 Base-Backbone interact. energy: -0.443 local terms energy: -155.391414 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -634.110991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.110991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.114241 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -183.285 Base-Backbone interact. energy: -0.760 local terms energy: -205.365067 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -643.316955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.316955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.253615 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -202.117 Base-Backbone interact. energy: -0.097 local terms energy: -207.590659 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -62.765 Dist. restrs. and SS energy: 1.937 (S_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: 290 Temperature: 1.000000 Total energy: -631.755996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.755996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.336272 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -194.337 Base-Backbone interact. energy: -0.240 local terms energy: -191.350786 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -56.506 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -591.552189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.552189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.168710 (E_RNA) where: Base-Base interactions energy: -394.150 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.603 local terms energy: -199.415750 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -593.926060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.926060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.968407 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.251 local terms energy: -190.481519 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -553.401119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.401119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975837 (E_RNA) where: Base-Base interactions energy: -370.971 where: short stacking energy: -159.016 Base-Backbone interact. energy: -1.125 local terms energy: -181.879712 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -548.486154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.486154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.232370 (E_RNA) where: Base-Base interactions energy: -367.828 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.473 local terms energy: -181.930665 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 1.746 (S_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: 290 Temperature: 1.250000 Total energy: -524.266508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.266508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.629457 (E_RNA) where: Base-Base interactions energy: -367.400 where: short stacking energy: -144.947 Base-Backbone interact. energy: -0.277 local terms energy: -160.952694 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -529.847813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.847813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.916676 (E_RNA) where: Base-Base interactions energy: -376.409 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.106 local terms energy: -153.401430 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.069 (S_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: 290 Temperature: 1.350000 Total energy: -509.730310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.730310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.818499 (E_RNA) where: Base-Base interactions energy: -346.982 where: short stacking energy: -144.234 Base-Backbone interact. energy: -0.358 local terms energy: -165.477859 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -650.569742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.569742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.978862 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -183.064 Base-Backbone interact. energy: -0.747 local terms energy: -212.903298 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 1.409 (S_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: 291 Temperature: 0.950000 Total energy: -646.827060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.827060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.509671 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -194.683 Base-Backbone interact. energy: -0.310 local terms energy: -211.996994 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -63.229 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. 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: -608.064713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.064713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.749768 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -180.834 Base-Backbone interact. energy: 0.706 local terms energy: -195.357427 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -603.260834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.260834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.157736 (E_RNA) where: Base-Base interactions energy: -405.255 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.611 local terms energy: -200.292243 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -55.275 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -586.967125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.967125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.902844 (E_RNA) where: Base-Base interactions energy: -396.086 where: short stacking energy: -183.191 Base-Backbone interact. energy: -0.089 local terms energy: -192.727636 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -541.471101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.471101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.953373 (E_RNA) where: Base-Base interactions energy: -369.892 where: short stacking energy: -162.632 Base-Backbone interact. energy: 0.902 local terms energy: -173.962964 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -552.047812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.047812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.858862 (E_RNA) where: Base-Base interactions energy: -379.486 where: short stacking energy: -160.428 Base-Backbone interact. energy: 0.255 local terms energy: -174.627057 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 1.811 (S_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: 291 Temperature: 1.250000 Total energy: -524.752152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.752152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.703588 (E_RNA) where: Base-Base interactions energy: -358.255 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.424 local terms energy: -169.024709 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -521.908762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.908762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.325375 (E_RNA) where: Base-Base interactions energy: -360.807 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.362 local terms energy: -164.156555 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 3.417 (S_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: 291 Temperature: 1.350000 Total energy: -474.944063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.944063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.036744 (E_RNA) where: Base-Base interactions energy: -330.308 where: short stacking energy: -129.576 Base-Backbone interact. energy: -1.167 local terms energy: -147.562285 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -662.255249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.255249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.618118 (E_RNA) where: Base-Base interactions energy: -445.094 where: short stacking energy: -201.768 Base-Backbone interact. energy: -0.219 local terms energy: -218.305134 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: 1.363 (S_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: 292 Temperature: 0.950000 Total energy: -638.229364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.229364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.543409 (E_RNA) where: Base-Base interactions energy: -433.448 where: short stacking energy: -185.727 Base-Backbone interact. energy: -0.541 local terms energy: -206.554673 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -62.233 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. 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: -644.399741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.399741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.069402 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -199.457 Base-Backbone interact. energy: -0.033 local terms energy: -212.146980 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -613.612263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.612263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.494236 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -174.788 Base-Backbone interact. energy: -1.466 local terms energy: -198.493538 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -590.971964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.971964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.843788 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -178.886 Base-Backbone interact. energy: -0.484 local terms energy: -205.607868 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -564.289181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.289181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.657509 (E_RNA) where: Base-Base interactions energy: -373.814 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.336 local terms energy: -192.507312 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. 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: -552.294975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.294975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.213915 (E_RNA) where: Base-Base interactions energy: -379.218 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.011 local terms energy: -175.984642 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -522.408883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.408883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.629146 (E_RNA) where: Base-Base interactions energy: -347.755 where: short stacking energy: -157.807 Base-Backbone interact. energy: 0.648 local terms energy: -179.521436 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -520.059082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.059082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.480929 (E_RNA) where: Base-Base interactions energy: -362.730 where: short stacking energy: -165.051 Base-Backbone interact. energy: 0.658 local terms energy: -160.409586 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 2.422 (S_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: 292 Temperature: 1.350000 Total energy: -487.668627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.668627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.697229 (E_RNA) where: Base-Base interactions energy: -318.656 where: short stacking energy: -129.003 Base-Backbone interact. energy: -0.272 local terms energy: -170.768817 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -665.299184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.299184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.431448 (E_RNA) where: Base-Base interactions energy: -453.626 where: short stacking energy: -196.148 Base-Backbone interact. energy: -0.994 local terms energy: -212.810678 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -66.349 Dist. restrs. and SS energy: 2.132 (S_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: 293 Temperature: 0.950000 Total energy: -638.914172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.914172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.859477 (E_RNA) where: Base-Base interactions energy: -449.488 where: short stacking energy: -190.483 Base-Backbone interact. energy: -1.303 local terms energy: -191.068608 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. 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: -629.916195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.916195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.210932 (E_RNA) where: Base-Base interactions energy: -434.869 where: short stacking energy: -183.272 Base-Backbone interact. energy: -0.306 local terms energy: -197.035766 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -598.865364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.865364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.588176 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.376 local terms energy: -202.239597 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -600.600807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.600807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.605483 (E_RNA) where: Base-Base interactions energy: -401.619 where: short stacking energy: -186.152 Base-Backbone interact. energy: -1.577 local terms energy: -199.409160 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -62.101 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -575.178160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.178160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.693763 (E_RNA) where: Base-Base interactions energy: -381.878 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.344 local terms energy: -195.472215 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -561.176733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.176733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.678421 (E_RNA) where: Base-Base interactions energy: -375.833 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.055 local terms energy: -187.789771 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -557.028012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.028012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.200584 (E_RNA) where: Base-Base interactions energy: -380.900 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.290 local terms energy: -178.010023 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -486.647524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.647524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.109755 (E_RNA) where: Base-Base interactions energy: -333.327 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.562 local terms energy: -157.220557 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 4.462 (S_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: 293 Temperature: 1.350000 Total energy: -481.667656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.667656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.657010 (E_RNA) where: Base-Base interactions energy: -328.469 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.645 local terms energy: -153.543328 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. 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: -652.465261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.465261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.337034 (E_RNA) where: Base-Base interactions energy: -447.246 where: short stacking energy: -193.639 Base-Backbone interact. energy: -0.354 local terms energy: -206.737414 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -53.262 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. 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: -649.545397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.545397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.120412 (E_RNA) where: Base-Base interactions energy: -437.656 where: short stacking energy: -200.076 Base-Backbone interact. energy: -0.752 local terms energy: -213.712726 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. 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: -615.983645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.983645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.521241 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -186.921 Base-Backbone interact. energy: -1.532 local terms energy: -197.583750 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -603.416891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.416891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266193 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -176.286 Base-Backbone interact. energy: 0.437 local terms energy: -196.487607 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -62.568 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -594.264564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.264564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.047997 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -187.429 Base-Backbone interact. energy: 3.501 local terms energy: -187.259795 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -63.531 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -565.385488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.385488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590324 (E_RNA) where: Base-Base interactions energy: -393.086 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.243 local terms energy: -174.261139 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -571.971088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.971088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510550 (E_RNA) where: Base-Base interactions energy: -374.128 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.128 local terms energy: -201.254553 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -56.361 Dist. restrs. and SS energy: 3.539 (S_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: 294 Temperature: 1.250000 Total energy: -547.675014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.675014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.308706 (E_RNA) where: Base-Base interactions energy: -382.309 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.939 local terms energy: -168.060373 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 3.634 (S_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: 294 Temperature: 1.300000 Total energy: -537.188560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.188560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.431649 (E_RNA) where: Base-Base interactions energy: -359.230 where: short stacking energy: -153.417 Base-Backbone interact. energy: -1.106 local terms energy: -178.095713 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -448.741625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.741625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.927526 (E_RNA) where: Base-Base interactions energy: -301.507 where: short stacking energy: -137.210 Base-Backbone interact. energy: 0.264 local terms energy: -151.684473 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. 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: -657.158223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.158223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.593854 (E_RNA) where: Base-Base interactions energy: -455.127 where: short stacking energy: -197.792 Base-Backbone interact. energy: -0.938 local terms energy: -203.528381 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -56.829 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -641.378733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.378733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.402544 (E_RNA) where: Base-Base interactions energy: -434.910 where: short stacking energy: -195.392 Base-Backbone interact. energy: -0.864 local terms energy: -207.628422 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -63.706 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -610.737923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.737923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.879512 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -183.056 Base-Backbone interact. energy: -0.884 local terms energy: -198.649906 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -607.148949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.148949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.752246 (E_RNA) where: Base-Base interactions energy: -418.663 where: short stacking energy: -182.396 Base-Backbone interact. energy: -0.525 local terms energy: -190.564303 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -59.670 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -602.233477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.233477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.080566 (E_RNA) where: Base-Base interactions energy: -406.268 where: short stacking energy: -187.458 Base-Backbone interact. energy: -0.534 local terms energy: -198.278527 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -573.844590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.844590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.767829 (E_RNA) where: Base-Base interactions energy: -392.899 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.156 local terms energy: -182.712287 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -548.072153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.072153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.813278 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.205 local terms energy: -168.796362 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -539.707668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.707668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.219145 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -152.761 Base-Backbone interact. energy: -1.380 local terms energy: -169.613453 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -522.701534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.701534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.685845 (E_RNA) where: Base-Base interactions energy: -356.819 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.537 local terms energy: -168.328937 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -448.120312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.120312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.783270 (E_RNA) where: Base-Base interactions energy: -286.126 where: short stacking energy: -114.416 Base-Backbone interact. energy: -0.120 local terms energy: -165.537100 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -665.693689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.693689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.947664 (E_RNA) where: Base-Base interactions energy: -449.588 where: short stacking energy: -209.280 Base-Backbone interact. energy: -0.501 local terms energy: -218.858921 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -65.961 Dist. restrs. and SS energy: 3.254 (S_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: 296 Temperature: 0.950000 Total energy: -647.120746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.120746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.052463 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -196.239 Base-Backbone interact. energy: -0.433 local terms energy: -207.379509 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -631.692188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.692188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.907445 (E_RNA) where: Base-Base interactions energy: -429.818 where: short stacking energy: -186.553 Base-Backbone interact. energy: -1.017 local terms energy: -203.073100 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -586.785093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.785093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.530354 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.040 local terms energy: -198.126229 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -587.766227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.766227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.590549 (E_RNA) where: Base-Base interactions energy: -395.584 where: short stacking energy: -194.498 Base-Backbone interact. energy: -0.265 local terms energy: -195.741072 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -64.670 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -570.624082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.553380 (E_RNA) where: Base-Base interactions energy: -395.135 where: short stacking energy: -179.967 Base-Backbone interact. energy: -0.066 local terms energy: -177.352644 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -568.933891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.138449 (E_RNA) where: Base-Base interactions energy: -393.511 where: short stacking energy: -177.951 Base-Backbone interact. energy: 0.394 local terms energy: -178.021388 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -554.284033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.284033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.070240 (E_RNA) where: Base-Base interactions energy: -386.193 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.739 local terms energy: -170.138701 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 2.786 (S_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: 296 Temperature: 1.300000 Total energy: -502.529128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.529128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.245389 (E_RNA) where: Base-Base interactions energy: -340.665 where: short stacking energy: -143.430 Base-Backbone interact. energy: -1.171 local terms energy: -162.409395 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -439.826980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.826980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.111653 (E_RNA) where: Base-Base interactions energy: -291.789 where: short stacking energy: -117.261 Base-Backbone interact. energy: -0.760 local terms energy: -148.563372 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -668.640285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.640285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.831356 (E_RNA) where: Base-Base interactions energy: -450.277 where: short stacking energy: -215.730 Base-Backbone interact. energy: -0.851 local terms energy: -219.703382 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: 2.191 (S_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: 297 Temperature: 0.950000 Total energy: -643.434439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.434439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.023998 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -195.158 Base-Backbone interact. energy: 0.042 local terms energy: -205.104356 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -620.205092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.205092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.370127 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -177.346 Base-Backbone interact. energy: -0.025 local terms energy: -197.424894 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -615.912970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.912970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.935998 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -195.744 Base-Backbone interact. energy: -0.992 local terms energy: -190.318674 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -58.530 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -590.299809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.299809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.036170 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -175.509 Base-Backbone interact. energy: -0.124 local terms energy: -185.356518 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -574.384742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.384742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.944951 (E_RNA) where: Base-Base interactions energy: -400.514 where: short stacking energy: -179.738 Base-Backbone interact. energy: -0.803 local terms energy: -175.627023 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 2.560 (S_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: 297 Temperature: 1.200000 Total energy: -560.076087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.052162 (E_RNA) where: Base-Base interactions energy: -380.331 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.096 local terms energy: -181.625154 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -541.934462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.934462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.947106 (E_RNA) where: Base-Base interactions energy: -358.757 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.712 local terms energy: -184.477468 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 2.013 (S_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: 297 Temperature: 1.300000 Total energy: -492.404991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.404991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.516384 (E_RNA) where: Base-Base interactions energy: -345.735 where: short stacking energy: -160.427 Base-Backbone interact. energy: 4.316 local terms energy: -155.096884 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -460.459922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.459922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.764026 (E_RNA) where: Base-Base interactions energy: -314.351 where: short stacking energy: -130.025 Base-Backbone interact. energy: -0.671 local terms energy: -149.741288 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. 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: -669.517644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.517644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.274110 (E_RNA) where: Base-Base interactions energy: -457.311 where: short stacking energy: -209.005 Base-Backbone interact. energy: -0.232 local terms energy: -213.731521 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -65.636 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -645.623904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.623904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.605733 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -199.847 Base-Backbone interact. energy: -1.432 local terms energy: -207.562757 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -60.930 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -631.705867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.705867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.456016 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -190.234 Base-Backbone interact. energy: 0.133 local terms energy: -199.017852 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -625.486965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.486965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.304790 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -191.315 Base-Backbone interact. energy: 0.424 local terms energy: -209.678330 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -58.752 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -567.299685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.299685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.365082 (E_RNA) where: Base-Base interactions energy: -391.555 where: short stacking energy: -179.738 Base-Backbone interact. energy: -0.545 local terms energy: -177.265197 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 2.065 (S_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: 298 Temperature: 1.150000 Total energy: -580.773379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018380 (E_RNA) where: Base-Base interactions energy: -396.289 where: short stacking energy: -179.591 Base-Backbone interact. energy: -1.178 local terms energy: -186.551516 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. 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: -552.083917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.083917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.001026 (E_RNA) where: Base-Base interactions energy: -371.036 where: short stacking energy: -156.369 Base-Backbone interact. energy: 0.742 local terms energy: -183.706848 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 1.917 (S_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: 298 Temperature: 1.250000 Total energy: -550.997104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.997104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.301493 (E_RNA) where: Base-Base interactions energy: -382.361 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.662 local terms energy: -170.278607 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -490.255574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.255574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.002734 (E_RNA) where: Base-Base interactions energy: -337.544 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.323 local terms energy: -153.135677 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.747 (S_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: 298 Temperature: 1.350000 Total energy: -438.068064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.068064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.486223 (E_RNA) where: Base-Base interactions energy: -312.206 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.394 local terms energy: -126.885954 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. 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: -669.674301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.674301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.590330 (E_RNA) where: Base-Base interactions energy: -453.098 where: short stacking energy: -218.869 Base-Backbone interact. energy: -1.428 local terms energy: -218.064242 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -65.351 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -635.370268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.370268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.830327 (E_RNA) where: Base-Base interactions energy: -438.377 where: short stacking energy: -196.687 Base-Backbone interact. energy: -0.675 local terms energy: -198.778096 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -63.153 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -623.276985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.276985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.083374 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -185.880 Base-Backbone interact. energy: -0.165 local terms energy: -199.263023 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -619.986642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.986642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.518067 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -191.913 Base-Backbone interact. energy: -1.555 local terms energy: -206.699950 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -575.920535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.920535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443610 (E_RNA) where: Base-Base interactions energy: -378.234 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.413 local terms energy: -198.795960 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: 1.523 (S_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: 299 Temperature: 1.150000 Total energy: -563.320338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.114213 (E_RNA) where: Base-Base interactions energy: -365.336 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.526 local terms energy: -200.251872 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -55.348 Dist. restrs. and SS energy: 2.794 (S_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: 299 Temperature: 1.200000 Total energy: -580.189772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.669617 (E_RNA) where: Base-Base interactions energy: -387.222 where: short stacking energy: -165.836 Base-Backbone interact. energy: 0.046 local terms energy: -195.493664 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: 2.480 (S_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: 299 Temperature: 1.250000 Total energy: -536.118178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.118178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.238035 (E_RNA) where: Base-Base interactions energy: -368.305 where: short stacking energy: -154.732 Base-Backbone interact. energy: -1.035 local terms energy: -169.898157 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -420.749724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.749724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.021711 (E_RNA) where: Base-Base interactions energy: -274.347 where: short stacking energy: -95.607 Base-Backbone interact. energy: -0.708 local terms energy: -147.966618 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 2.272 (S_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: 299 Temperature: 1.350000 Total energy: -440.713211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.713211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.852265 (E_RNA) where: Base-Base interactions energy: -307.630 where: short stacking energy: -123.987 Base-Backbone interact. energy: 3.834 local terms energy: -139.055365 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -673.874829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.874829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.678557 (E_RNA) where: Base-Base interactions energy: -457.966 where: short stacking energy: -219.942 Base-Backbone interact. energy: -0.337 local terms energy: -218.375846 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -629.361475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.361475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.246186 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -193.052 Base-Backbone interact. energy: -0.706 local terms energy: -199.563878 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -59.039 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -617.665790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.665790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.451477 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -204.656 Base-Backbone interact. energy: -0.394 local terms energy: -196.736407 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -63.952 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -620.061626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.061626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.112296 (E_RNA) where: Base-Base interactions energy: -423.223 where: short stacking energy: -188.529 Base-Backbone interact. energy: -1.174 local terms energy: -197.715931 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -59.344 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -571.613689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.613689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.600263 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.276 local terms energy: -183.652029 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -595.311326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.311326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.464222 (E_RNA) where: Base-Base interactions energy: -398.599 where: short stacking energy: -184.088 Base-Backbone interact. energy: -0.165 local terms energy: -198.700721 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -61.105 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -562.403931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.403931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.444299 (E_RNA) where: Base-Base interactions energy: -382.822 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.539 local terms energy: -182.083042 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 3.040 (S_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: 300 Temperature: 1.250000 Total energy: -528.248059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.248059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.172272 (E_RNA) where: Base-Base interactions energy: -364.208 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.232 local terms energy: -165.732516 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 1.924 (S_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: 300 Temperature: 1.300000 Total energy: -452.249232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.249232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.287890 (E_RNA) where: Base-Base interactions energy: -304.743 where: short stacking energy: -128.842 Base-Backbone interact. energy: -1.395 local terms energy: -154.150109 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -406.834564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.834564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.724200 (E_RNA) where: Base-Base interactions energy: -278.075 where: short stacking energy: -109.994 Base-Backbone interact. energy: -0.987 local terms energy: -129.661903 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -665.027105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.027105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.417119 (E_RNA) where: Base-Base interactions energy: -458.351 where: short stacking energy: -209.441 Base-Backbone interact. energy: -0.259 local terms energy: -207.806748 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -643.328928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.328928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.015502 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -189.555 Base-Backbone interact. energy: -0.359 local terms energy: -211.327051 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -630.066550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.066550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.565997 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -179.124 Base-Backbone interact. energy: -0.079 local terms energy: -204.920296 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -54.875 Dist. restrs. and SS energy: 2.499 (S_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: 301 Temperature: 1.050000 Total energy: -589.576000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.576000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.066149 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -171.451 Base-Backbone interact. energy: 3.737 local terms energy: -185.848527 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -595.426458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.426458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.233890 (E_RNA) where: Base-Base interactions energy: -409.404 where: short stacking energy: -184.556 Base-Backbone interact. energy: -0.861 local terms energy: -186.969654 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -562.344687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.344687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313206 (E_RNA) where: Base-Base interactions energy: -380.551 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.240 local terms energy: -183.522365 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -558.507574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.507574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916475 (E_RNA) where: Base-Base interactions energy: -387.260 where: short stacking energy: -166.187 Base-Backbone interact. energy: 0.613 local terms energy: -173.269678 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -501.183038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.183038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.143468 (E_RNA) where: Base-Base interactions energy: -334.247 where: short stacking energy: -142.608 Base-Backbone interact. energy: -0.643 local terms energy: -170.253438 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 3.960 (S_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: 301 Temperature: 1.300000 Total energy: -503.863837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.863837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.724009 (E_RNA) where: Base-Base interactions energy: -336.913 where: short stacking energy: -142.910 Base-Backbone interact. energy: -0.509 local terms energy: -167.301875 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -417.769896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.769896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.819463 (E_RNA) where: Base-Base interactions energy: -289.361 where: short stacking energy: -116.380 Base-Backbone interact. energy: 0.198 local terms energy: -133.657066 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -647.431323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.431323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.498829 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -191.787 Base-Backbone interact. energy: 1.393 local terms energy: -216.954499 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: 2.068 (S_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: 302 Temperature: 0.950000 Total energy: -643.887897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.887897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.352458 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -190.016 Base-Backbone interact. energy: -0.359 local terms energy: -205.677762 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -62.051 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -615.235886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.235886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.571234 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.325 local terms energy: -188.702561 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 2.335 (S_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: 302 Temperature: 1.050000 Total energy: -603.379528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.379528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.326156 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -189.111 Base-Backbone interact. energy: 0.702 local terms energy: -197.935360 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -609.393332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.393332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.227039 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -175.971 Base-Backbone interact. energy: -0.888 local terms energy: -203.250632 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -572.333576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.333576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.352567 (E_RNA) where: Base-Base interactions energy: -392.877 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.111 local terms energy: -182.364874 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 3.019 (S_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: 302 Temperature: 1.200000 Total energy: -569.511474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.511474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.835761 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -157.121 Base-Backbone interact. energy: -1.063 local terms energy: -193.428895 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -537.747553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.747553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.982903 (E_RNA) where: Base-Base interactions energy: -376.821 where: short stacking energy: -167.147 Base-Backbone interact. energy: 1.147 local terms energy: -164.309218 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 2.235 (S_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: 302 Temperature: 1.300000 Total energy: -512.850229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.850229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.803159 (E_RNA) where: Base-Base interactions energy: -362.682 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.281 local terms energy: -150.839675 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -426.676888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.676888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.463217 (E_RNA) where: Base-Base interactions energy: -266.638 where: short stacking energy: -133.330 Base-Backbone interact. energy: 0.719 local terms energy: -164.544471 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -649.821237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.821237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.087220 (E_RNA) where: Base-Base interactions energy: -443.648 where: short stacking energy: -182.875 Base-Backbone interact. energy: -0.065 local terms energy: -208.374686 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -647.622025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.622025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.354056 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -195.123 Base-Backbone interact. energy: -0.295 local terms energy: -212.721141 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 2.732 (S_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: 303 Temperature: 1.000000 Total energy: -621.858377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.858377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.604434 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -201.548 Base-Backbone interact. energy: -0.073 local terms energy: -215.924153 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -618.312341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.312341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.436139 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -189.707 Base-Backbone interact. energy: -0.036 local terms energy: -205.094354 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 2.124 (S_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: 303 Temperature: 1.100000 Total energy: -591.186104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.186104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710337 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -171.326 Base-Backbone interact. energy: 0.267 local terms energy: -196.765017 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 3.524 (S_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: 303 Temperature: 1.150000 Total energy: -574.454571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.454571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.498620 (E_RNA) where: Base-Base interactions energy: -382.632 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.346 local terms energy: -193.520304 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -548.701987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.535490 (E_RNA) where: Base-Base interactions energy: -373.239 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.110 local terms energy: -176.186464 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -558.612761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.612761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434373 (E_RNA) where: Base-Base interactions energy: -370.895 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.703 local terms energy: -188.836386 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -54.909 Dist. restrs. and SS energy: 1.822 (S_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: 303 Temperature: 1.300000 Total energy: -465.240282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.240282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.915149 (E_RNA) where: Base-Base interactions energy: -302.386 where: short stacking energy: -130.902 Base-Backbone interact. energy: -0.437 local terms energy: -170.092842 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -363.256320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.256320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.118934 (E_RNA) where: Base-Base interactions energy: -240.355 where: short stacking energy: -104.081 Base-Backbone interact. energy: -0.877 local terms energy: -128.886948 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -656.854523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.854523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.974635 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -192.831 Base-Backbone interact. energy: -0.516 local terms energy: -217.416917 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -639.665469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.665469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.990748 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.942 local terms energy: -209.738299 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -60.692 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -623.006997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.006997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.763089 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -192.229 Base-Backbone interact. energy: -1.002 local terms energy: -197.478545 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 1.756 (S_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: 304 Temperature: 1.050000 Total energy: -579.024276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.024276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843877 (E_RNA) where: Base-Base interactions energy: -384.275 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.249 local terms energy: -198.320486 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 3.820 (S_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: 304 Temperature: 1.100000 Total energy: -591.560997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665129 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -182.064 Base-Backbone interact. energy: -0.016 local terms energy: -193.901194 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -56.129 Dist. restrs. and SS energy: 3.104 (S_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: 304 Temperature: 1.150000 Total energy: -576.125022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.981333 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -179.294 Base-Backbone interact. energy: 1.032 local terms energy: -187.135018 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -563.985152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.985152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.281494 (E_RNA) where: Base-Base interactions energy: -376.303 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.194 local terms energy: -189.784401 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -516.702720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.702720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.595515 (E_RNA) where: Base-Base interactions energy: -337.748 where: short stacking energy: -138.253 Base-Backbone interact. energy: -0.072 local terms energy: -179.775681 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -418.875838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.875838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.168776 (E_RNA) where: Base-Base interactions energy: -280.799 where: short stacking energy: -107.144 Base-Backbone interact. energy: -0.187 local terms energy: -141.183314 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 3.293 (S_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: 304 Temperature: 1.350000 Total energy: -444.547864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.547864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.040353 (E_RNA) where: Base-Base interactions energy: -299.575 where: short stacking energy: -128.934 Base-Backbone interact. energy: 1.392 local terms energy: -147.857285 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -658.904153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.904153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.089826 (E_RNA) where: Base-Base interactions energy: -444.853 where: short stacking energy: -197.209 Base-Backbone interact. energy: -0.310 local terms energy: -215.926172 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -66.092 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -638.768204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.768204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.255816 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -193.596 Base-Backbone interact. energy: -1.156 local terms energy: -210.623146 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. 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: -604.492452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.492452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.727605 (E_RNA) where: Base-Base interactions energy: -407.633 where: short stacking energy: -177.863 Base-Backbone interact. energy: -1.204 local terms energy: -197.890113 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -54.370 Dist. restrs. and SS energy: 2.235 (S_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: 305 Temperature: 1.050000 Total energy: -586.467915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.467915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112631 (E_RNA) where: Base-Base interactions energy: -406.810 where: short stacking energy: -179.820 Base-Backbone interact. energy: -0.964 local terms energy: -180.339057 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -58.396 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -562.177225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.177225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.140416 (E_RNA) where: Base-Base interactions energy: -376.168 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.323 local terms energy: -189.649477 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -579.884461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.884461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444749 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.280 local terms energy: -174.849614 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. 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: -554.836308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.836308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.979257 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.958 local terms energy: -171.923378 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 2.143 (S_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: 305 Temperature: 1.250000 Total energy: -470.294397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.294397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.914253 (E_RNA) where: Base-Base interactions energy: -316.518 where: short stacking energy: -134.228 Base-Backbone interact. energy: -0.279 local terms energy: -155.117291 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -466.583117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.583117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.444691 (E_RNA) where: Base-Base interactions energy: -316.772 where: short stacking energy: -131.319 Base-Backbone interact. energy: 0.195 local terms energy: -150.867944 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.862 (S_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: 305 Temperature: 1.350000 Total energy: -412.610430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.610430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.063387 (E_RNA) where: Base-Base interactions energy: -265.079 where: short stacking energy: -104.576 Base-Backbone interact. energy: -0.377 local terms energy: -151.607384 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -663.089763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.089763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.172278 (E_RNA) where: Base-Base interactions energy: -450.201 where: short stacking energy: -194.459 Base-Backbone interact. energy: -1.384 local terms energy: -213.587109 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -621.363260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.363260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.393774 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -170.472 Base-Backbone interact. energy: -1.274 local terms energy: -208.386694 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: 2.031 (S_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: 306 Temperature: 1.000000 Total energy: -603.882102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.882102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.791063 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -186.633 Base-Backbone interact. energy: -0.200 local terms energy: -189.864046 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 1.909 (S_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: 306 Temperature: 1.050000 Total energy: -588.280166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.280166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.567259 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -185.596 Base-Backbone interact. energy: 0.877 local terms energy: -194.104766 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -58.031 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -588.819255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.819255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.548953 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.008 local terms energy: -186.856573 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -53.375 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -565.002928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.552011 (E_RNA) where: Base-Base interactions energy: -379.718 where: short stacking energy: -161.316 Base-Backbone interact. energy: 0.539 local terms energy: -187.372451 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. 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: -551.691201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080541 (E_RNA) where: Base-Base interactions energy: -373.936 where: short stacking energy: -164.942 Base-Backbone interact. energy: 0.235 local terms energy: -182.379553 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 4.389 (S_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: 306 Temperature: 1.250000 Total energy: -531.070287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.070287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.981950 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.143 local terms energy: -170.698623 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 2.912 (S_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: 306 Temperature: 1.300000 Total energy: -487.342300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.342300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.504192 (E_RNA) where: Base-Base interactions energy: -330.587 where: short stacking energy: -133.288 Base-Backbone interact. energy: -0.564 local terms energy: -157.353541 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -499.189588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.189588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.847473 (E_RNA) where: Base-Base interactions energy: -342.458 where: short stacking energy: -156.638 Base-Backbone interact. energy: 1.230 local terms energy: -163.618967 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -663.473438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.473438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.083258 (E_RNA) where: Base-Base interactions energy: -459.803 where: short stacking energy: -202.815 Base-Backbone interact. energy: -1.440 local terms energy: -204.840240 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -631.692821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.692821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.130700 (E_RNA) where: Base-Base interactions energy: -427.347 where: short stacking energy: -187.066 Base-Backbone interact. energy: -1.318 local terms energy: -204.465976 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: 1.438 (S_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: 307 Temperature: 1.000000 Total energy: -615.870555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.870555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.732521 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -178.639 Base-Backbone interact. energy: 0.298 local terms energy: -198.162833 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: 1.862 (S_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: 307 Temperature: 1.050000 Total energy: -608.054449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.054449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.242886 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -193.110 Base-Backbone interact. energy: 0.424 local terms energy: -195.977899 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -579.156664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.156664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090957 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -180.319 Base-Backbone interact. energy: 0.568 local terms energy: -193.296083 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -561.805906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.462026 (E_RNA) where: Base-Base interactions energy: -374.000 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.213 local terms energy: -189.248687 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -543.649638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.649638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.571849 (E_RNA) where: Base-Base interactions energy: -359.831 where: short stacking energy: -146.290 Base-Backbone interact. energy: -1.490 local terms energy: -185.250403 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 2.922 (S_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: 307 Temperature: 1.250000 Total energy: -541.758978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.758978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.441542 (E_RNA) where: Base-Base interactions energy: -367.911 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.453 local terms energy: -175.077806 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 1.683 (S_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: 307 Temperature: 1.300000 Total energy: -486.462754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.462754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.147848 (E_RNA) where: Base-Base interactions energy: -324.429 where: short stacking energy: -136.446 Base-Backbone interact. energy: 0.423 local terms energy: -165.141667 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -517.515012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.515012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.052792 (E_RNA) where: Base-Base interactions energy: -358.722 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.539 local terms energy: -160.792042 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -662.901441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.901441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.288287 (E_RNA) where: Base-Base interactions energy: -450.514 where: short stacking energy: -206.696 Base-Backbone interact. energy: -0.612 local terms energy: -215.161492 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -623.762427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.762427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.916758 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -187.506 Base-Backbone interact. energy: -0.950 local terms energy: -201.585906 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -57.372 Dist. restrs. and SS energy: 3.154 (S_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: 308 Temperature: 1.000000 Total energy: -610.878536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.878536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.805148 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -187.208 Base-Backbone interact. energy: -0.554 local terms energy: -186.518891 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: 1.927 (S_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: 308 Temperature: 1.050000 Total energy: -607.943924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.943924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.481337 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -174.619 Base-Backbone interact. energy: -0.407 local terms energy: -207.205096 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: 2.537 (S_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: 308 Temperature: 1.100000 Total energy: -566.891705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555731 (E_RNA) where: Base-Base interactions energy: -378.239 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.018 local terms energy: -191.297931 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -566.893955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.893955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781234 (E_RNA) where: Base-Base interactions energy: -384.775 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.306 local terms energy: -183.700655 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 1.887 (S_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: 308 Temperature: 1.200000 Total energy: -549.373316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.373316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.237254 (E_RNA) where: Base-Base interactions energy: -371.525 where: short stacking energy: -164.031 Base-Backbone interact. energy: 0.540 local terms energy: -181.251536 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -538.614636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.614636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.984307 (E_RNA) where: Base-Base interactions energy: -354.976 where: short stacking energy: -160.962 Base-Backbone interact. energy: 0.184 local terms energy: -185.192204 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -489.948037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.948037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.881455 (E_RNA) where: Base-Base interactions energy: -327.968 where: short stacking energy: -134.761 Base-Backbone interact. energy: -0.059 local terms energy: -162.854949 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -445.798584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.798584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.564150 (E_RNA) where: Base-Base interactions energy: -286.774 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.778 local terms energy: -171.012514 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 12.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -655.004648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.004648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.003671 (E_RNA) where: Base-Base interactions energy: -459.480 where: short stacking energy: -210.299 Base-Backbone interact. energy: -0.564 local terms energy: -196.959637 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -635.120697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.120697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.047990 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -198.800 Base-Backbone interact. energy: -0.405 local terms energy: -200.687607 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: 1.927 (S_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: 309 Temperature: 1.000000 Total energy: -626.196713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.196713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.830081 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -188.851 Base-Backbone interact. energy: 0.458 local terms energy: -206.920760 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 2.633 (S_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: 309 Temperature: 1.050000 Total energy: -604.352911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.352911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186883 (E_RNA) where: Base-Base interactions energy: -410.501 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.614 local terms energy: -196.072045 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 2.834 (S_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: 309 Temperature: 1.100000 Total energy: -576.097263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.097263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171644 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.438 local terms energy: -183.408195 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 2.074 (S_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: 309 Temperature: 1.150000 Total energy: -579.865063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.865063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.419018 (E_RNA) where: Base-Base interactions energy: -402.810 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.829 local terms energy: -177.780571 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -55.441 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -544.994151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.053909 (E_RNA) where: Base-Base interactions energy: -363.509 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.455 local terms energy: -183.089682 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 2.060 (S_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: 309 Temperature: 1.250000 Total energy: -509.720642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.720642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.658433 (E_RNA) where: Base-Base interactions energy: -339.393 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.247 local terms energy: -173.018200 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 2.938 (S_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: 309 Temperature: 1.300000 Total energy: -507.459430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.459430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.550927 (E_RNA) where: Base-Base interactions energy: -342.896 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.126 local terms energy: -166.529577 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -392.058654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.058654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.073084 (E_RNA) where: Base-Base interactions energy: -255.980 where: short stacking energy: -115.664 Base-Backbone interact. energy: -0.297 local terms energy: -144.796943 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -657.777695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.777695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.915389 (E_RNA) where: Base-Base interactions energy: -446.899 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.057 local terms energy: -211.960075 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -63.878 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -636.521490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.521490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.082433 (E_RNA) where: Base-Base interactions energy: -436.072 where: short stacking energy: -194.103 Base-Backbone interact. energy: -0.664 local terms energy: -202.346724 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 2.561 (S_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: 310 Temperature: 1.000000 Total energy: -616.489248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.489248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.702999 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -183.066 Base-Backbone interact. energy: -0.123 local terms energy: -198.989494 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -56.734 Dist. restrs. and SS energy: 2.214 (S_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: 310 Temperature: 1.050000 Total energy: -605.735464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.735464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225481 (E_RNA) where: Base-Base interactions energy: -400.620 where: short stacking energy: -178.480 Base-Backbone interact. energy: 0.505 local terms energy: -207.110573 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -588.254325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.254325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437194 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.175 local terms energy: -195.937271 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 2.183 (S_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: 310 Temperature: 1.150000 Total energy: -567.963604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.963604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.250522 (E_RNA) where: Base-Base interactions energy: -405.530 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.831 local terms energy: -162.890277 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -551.038950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.038950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547321 (E_RNA) where: Base-Base interactions energy: -372.234 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.288 local terms energy: -180.025948 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -533.951378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.951378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.999737 (E_RNA) where: Base-Base interactions energy: -363.182 where: short stacking energy: -162.214 Base-Backbone interact. energy: 1.245 local terms energy: -174.063139 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 2.048 (S_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: 310 Temperature: 1.300000 Total energy: -526.659422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.659422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.224002 (E_RNA) where: Base-Base interactions energy: -365.837 where: short stacking energy: -150.881 Base-Backbone interact. energy: 0.435 local terms energy: -162.822067 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -413.360846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.360846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.310749 (E_RNA) where: Base-Base interactions energy: -268.687 where: short stacking energy: -107.151 Base-Backbone interact. energy: -0.601 local terms energy: -149.023289 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -656.192620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.192620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.933006 (E_RNA) where: Base-Base interactions energy: -447.457 where: short stacking energy: -208.201 Base-Backbone interact. energy: -0.303 local terms energy: -210.173604 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -653.241616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.241616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.996955 (E_RNA) where: Base-Base interactions energy: -447.698 where: short stacking energy: -207.484 Base-Backbone interact. energy: -0.909 local terms energy: -207.389567 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -631.561680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.561680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.783890 (E_RNA) where: Base-Base interactions energy: -418.561 where: short stacking energy: -194.681 Base-Backbone interact. energy: -0.590 local terms energy: -213.633289 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -588.795739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.898186 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -175.098 Base-Backbone interact. energy: -0.123 local terms energy: -193.174158 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -584.901777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.700622 (E_RNA) where: Base-Base interactions energy: -400.093 where: short stacking energy: -181.672 Base-Backbone interact. energy: 2.996 local terms energy: -190.603665 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. 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: -572.299037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.299037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.408761 (E_RNA) where: Base-Base interactions energy: -395.757 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.042 local terms energy: -178.610318 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 2.110 (S_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: 311 Temperature: 1.200000 Total energy: -564.732800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.779705 (E_RNA) where: Base-Base interactions energy: -376.616 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.713 local terms energy: -190.451431 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -546.426240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.426240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.851787 (E_RNA) where: Base-Base interactions energy: -382.018 where: short stacking energy: -157.455 Base-Backbone interact. energy: -1.314 local terms energy: -165.520102 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -485.515640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.515640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.812632 (E_RNA) where: Base-Base interactions energy: -318.549 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.047 local terms energy: -168.216212 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -415.504398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.504398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.245995 (E_RNA) where: Base-Base interactions energy: -277.491 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.338 local terms energy: -144.417836 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -637.617726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.617726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.280156 (E_RNA) where: Base-Base interactions energy: -427.152 where: short stacking energy: -197.360 Base-Backbone interact. energy: -0.033 local terms energy: -212.095224 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -649.714753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.714753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.173789 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -187.087 Base-Backbone interact. energy: -0.861 local terms energy: -218.466264 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -634.813019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.813019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.658894 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -191.612 Base-Backbone interact. energy: -0.246 local terms energy: -209.556087 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -62.486 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -611.960026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.960026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.490097 (E_RNA) where: Base-Base interactions energy: -414.459 where: short stacking energy: -183.782 Base-Backbone interact. energy: -0.224 local terms energy: -199.807417 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -574.519109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417934 (E_RNA) where: Base-Base interactions energy: -398.579 where: short stacking energy: -170.707 Base-Backbone interact. energy: 0.215 local terms energy: -177.054417 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. 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: -577.047262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.425909 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -167.790 Base-Backbone interact. energy: 0.029 local terms energy: -185.698309 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: 2.379 (S_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: 312 Temperature: 1.200000 Total energy: -560.362514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.362514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.147952 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -167.653 Base-Backbone interact. energy: 1.016 local terms energy: -180.573187 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -555.547305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.547305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.490547 (E_RNA) where: Base-Base interactions energy: -376.671 where: short stacking energy: -167.614 Base-Backbone interact. energy: 0.950 local terms energy: -180.769345 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -499.879162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.879162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.225389 (E_RNA) where: Base-Base interactions energy: -343.496 where: short stacking energy: -152.003 Base-Backbone interact. energy: 0.005 local terms energy: -157.734554 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -455.763359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.763359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.068487 (E_RNA) where: Base-Base interactions energy: -320.410 where: short stacking energy: -127.325 Base-Backbone interact. energy: 1.371 local terms energy: -140.029681 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -645.998124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.998124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.981934 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -201.642 Base-Backbone interact. energy: -0.781 local terms energy: -224.795513 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -62.628 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -627.665263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.665263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.539665 (E_RNA) where: Base-Base interactions energy: -425.444 where: short stacking energy: -188.016 Base-Backbone interact. energy: -0.050 local terms energy: -204.045743 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -629.429987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.429987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.889133 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -183.399 Base-Backbone interact. energy: -0.785 local terms energy: -204.573530 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -616.130563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.130563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.695942 (E_RNA) where: Base-Base interactions energy: -415.847 where: short stacking energy: -179.142 Base-Backbone interact. energy: 0.269 local terms energy: -202.117336 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -570.843884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.843884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.564640 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -177.131 Base-Backbone interact. energy: -0.104 local terms energy: -189.677633 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. 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: -560.475165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.475165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.477605 (E_RNA) where: Base-Base interactions energy: -373.379 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.743 local terms energy: -187.355698 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: 1.002 (S_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: 313 Temperature: 1.200000 Total energy: -548.350676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.350676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.454539 (E_RNA) where: Base-Base interactions energy: -369.646 where: short stacking energy: -167.804 Base-Backbone interact. energy: 0.730 local terms energy: -181.538720 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -54.003 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -523.367324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.367324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.284783 (E_RNA) where: Base-Base interactions energy: -354.691 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.845 local terms energy: -169.749004 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -491.326244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.326244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.280774 (E_RNA) where: Base-Base interactions energy: -339.114 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.208 local terms energy: -153.958675 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -469.195922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.195922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.595353 (E_RNA) where: Base-Base interactions energy: -315.360 where: short stacking energy: -145.404 Base-Backbone interact. energy: 1.954 local terms energy: -157.189953 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -658.475864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.475864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.094236 (E_RNA) where: Base-Base interactions energy: -443.299 where: short stacking energy: -197.810 Base-Backbone interact. energy: -0.177 local terms energy: -216.617992 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -648.138497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.138497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.184560 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -196.565 Base-Backbone interact. energy: -1.055 local terms energy: -212.215779 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. 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: -605.368255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.368255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.878355 (E_RNA) where: Base-Base interactions energy: -409.117 where: short stacking energy: -173.430 Base-Backbone interact. energy: 0.302 local terms energy: -199.063799 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -610.749367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.749367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.614647 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -184.109 Base-Backbone interact. energy: -0.114 local terms energy: -201.203399 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -601.231374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.231374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.844652 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -185.983 Base-Backbone interact. energy: 0.766 local terms energy: -192.779718 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -56.389 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -548.211181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.211181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.844421 (E_RNA) where: Base-Base interactions energy: -366.803 where: short stacking energy: -159.707 Base-Backbone interact. energy: 0.339 local terms energy: -182.380038 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. 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: -547.862413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709046 (E_RNA) where: Base-Base interactions energy: -365.818 where: short stacking energy: -169.327 Base-Backbone interact. energy: 1.947 local terms energy: -186.838402 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -528.735161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.735161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.428617 (E_RNA) where: Base-Base interactions energy: -351.383 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.563 local terms energy: -180.482638 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -501.129075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.129075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.591373 (E_RNA) where: Base-Base interactions energy: -344.847 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.578 local terms energy: -158.166865 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -418.627875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.627875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.248040 (E_RNA) where: Base-Base interactions energy: -273.663 where: short stacking energy: -110.560 Base-Backbone interact. energy: -1.382 local terms energy: -146.203559 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -670.282534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.282534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.289199 (E_RNA) where: Base-Base interactions energy: -453.612 where: short stacking energy: -201.430 Base-Backbone interact. energy: -0.634 local terms energy: -219.043381 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -66.302 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -625.114696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.114696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.167094 (E_RNA) where: Base-Base interactions energy: -424.931 where: short stacking energy: -183.607 Base-Backbone interact. energy: -0.782 local terms energy: -200.453836 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -608.669904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.669904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.765271 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -189.110 Base-Backbone interact. energy: -0.108 local terms energy: -198.145891 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -54.800 Dist. restrs. and SS energy: 3.095 (S_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: 315 Temperature: 1.050000 Total energy: -603.298604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.298604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.217836 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -179.249 Base-Backbone interact. energy: -0.916 local terms energy: -201.876590 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -614.668611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.668611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.989226 (E_RNA) where: Base-Base interactions energy: -412.728 where: short stacking energy: -180.603 Base-Backbone interact. energy: -0.734 local terms energy: -203.527679 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -56.312 Dist. restrs. and SS energy: 2.321 (S_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: -574.671951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.671951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041087 (E_RNA) where: Base-Base interactions energy: -397.602 where: short stacking energy: -185.289 Base-Backbone interact. energy: 1.164 local terms energy: -180.603177 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -525.857155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.857155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.436493 (E_RNA) where: Base-Base interactions energy: -355.204 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.323 local terms energy: -172.909779 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -521.218602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.218602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.263656 (E_RNA) where: Base-Base interactions energy: -364.809 where: short stacking energy: -157.392 Base-Backbone interact. energy: 2.935 local terms energy: -161.389540 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -517.337851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.337851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608328 (E_RNA) where: Base-Base interactions energy: -346.601 where: short stacking energy: -157.609 Base-Backbone interact. energy: 2.375 local terms energy: -178.382338 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -383.458416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.458416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.710885 (E_RNA) where: Base-Base interactions energy: -247.724 where: short stacking energy: -107.140 Base-Backbone interact. energy: 0.491 local terms energy: -140.477118 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -657.552798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.552798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.404843 (E_RNA) where: Base-Base interactions energy: -452.267 where: short stacking energy: -209.792 Base-Backbone interact. energy: -0.158 local terms energy: -206.979610 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -641.579294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.579294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.255591 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -193.882 Base-Backbone interact. energy: -2.059 local terms energy: -213.427316 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -59.315 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -634.668290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.668290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.404903 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -186.509 Base-Backbone interact. energy: 0.030 local terms energy: -208.093030 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 1.737 (S_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: 316 Temperature: 1.050000 Total energy: -614.504349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.504349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.827445 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -192.749 Base-Backbone interact. energy: 0.086 local terms energy: -191.436270 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -57.862 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -592.359223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.359223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.809530 (E_RNA) where: Base-Base interactions energy: -399.779 where: short stacking energy: -177.763 Base-Backbone interact. energy: 1.662 local terms energy: -196.692271 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 2.450 (S_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: 316 Temperature: 1.150000 Total energy: -560.003356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289403 (E_RNA) where: Base-Base interactions energy: -394.095 where: short stacking energy: -176.608 Base-Backbone interact. energy: -0.046 local terms energy: -169.148778 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -535.622682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.622682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.744525 (E_RNA) where: Base-Base interactions energy: -354.099 where: short stacking energy: -146.572 Base-Backbone interact. energy: 1.577 local terms energy: -185.223271 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 2.122 (S_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: 316 Temperature: 1.250000 Total energy: -519.175067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.175067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.920855 (E_RNA) where: Base-Base interactions energy: -339.396 where: short stacking energy: -136.485 Base-Backbone interact. energy: -0.353 local terms energy: -182.171862 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -505.892643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.892643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.575057 (E_RNA) where: Base-Base interactions energy: -341.430 where: short stacking energy: -153.057 Base-Backbone interact. energy: 0.960 local terms energy: -169.105299 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -394.379661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.379661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.018572 (E_RNA) where: Base-Base interactions energy: -264.865 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.578 local terms energy: -132.575487 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -652.048388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.048388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.387176 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -191.267 Base-Backbone interact. energy: 0.258 local terms energy: -225.387791 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. 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: -652.592362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.592362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.743228 (E_RNA) where: Base-Base interactions energy: -449.899 where: short stacking energy: -195.962 Base-Backbone interact. energy: -0.625 local terms energy: -205.219301 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -632.233818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.233818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.558451 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -180.743 Base-Backbone interact. energy: -0.174 local terms energy: -217.817785 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -604.685333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.685333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.862839 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.077 local terms energy: -195.811661 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -59.541 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -584.823867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.823867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.958928 (E_RNA) where: Base-Base interactions energy: -378.262 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.858 local terms energy: -207.839096 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: 2.135 (S_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: 317 Temperature: 1.150000 Total energy: -589.614414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.472831 (E_RNA) where: Base-Base interactions energy: -416.751 where: short stacking energy: -168.906 Base-Backbone interact. energy: 2.294 local terms energy: -177.016171 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -560.170026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.170026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.998091 (E_RNA) where: Base-Base interactions energy: -391.020 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.288 local terms energy: -171.690010 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 2.828 (S_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: 317 Temperature: 1.250000 Total energy: -504.260587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.260587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.767681 (E_RNA) where: Base-Base interactions energy: -348.398 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.224 local terms energy: -159.145508 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 3.507 (S_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: 317 Temperature: 1.300000 Total energy: -495.311824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.311824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.430888 (E_RNA) where: Base-Base interactions energy: -340.691 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.706 local terms energy: -156.033666 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -428.065079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.065079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.429622 (E_RNA) where: Base-Base interactions energy: -285.890 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.269 local terms energy: -147.270139 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -657.732620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.732620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.199624 (E_RNA) where: Base-Base interactions energy: -436.999 where: short stacking energy: -209.033 Base-Backbone interact. energy: -0.101 local terms energy: -223.099585 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -69.274 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. 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: -654.452233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.452233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.942239 (E_RNA) where: Base-Base interactions energy: -456.854 where: short stacking energy: -203.083 Base-Backbone interact. energy: -0.736 local terms energy: -199.352706 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -60.670 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -630.220192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.220192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.818843 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -176.666 Base-Backbone interact. energy: -1.006 local terms energy: -208.698138 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -587.686544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.686544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.721887 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.775 local terms energy: -198.233415 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -595.656984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.656984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.550618 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -181.446 Base-Backbone interact. energy: 0.299 local terms energy: -187.020323 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -593.385610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.385610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.330764 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -175.320 Base-Backbone interact. energy: 0.276 local terms energy: -196.528256 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: 1.945 (S_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: 318 Temperature: 1.200000 Total energy: -579.389988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.495128 (E_RNA) where: Base-Base interactions energy: -396.927 where: short stacking energy: -176.295 Base-Backbone interact. energy: -0.673 local terms energy: -183.894846 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 2.105 (S_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: 318 Temperature: 1.250000 Total energy: -538.165696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.165696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.137996 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.211 local terms energy: -164.812240 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -495.048091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.048091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.950218 (E_RNA) where: Base-Base interactions energy: -327.191 where: short stacking energy: -132.996 Base-Backbone interact. energy: 0.096 local terms energy: -171.855549 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -456.565845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.565845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.759196 (E_RNA) where: Base-Base interactions energy: -294.721 where: short stacking energy: -129.928 Base-Backbone interact. energy: -0.931 local terms energy: -167.106792 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -651.738743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.738743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.715377 (E_RNA) where: Base-Base interactions energy: -443.059 where: short stacking energy: -195.602 Base-Backbone interact. energy: -0.992 local terms energy: -209.664933 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -65.957 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -628.983594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.983594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.877322 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -182.418 Base-Backbone interact. energy: -1.434 local terms energy: -201.279080 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -642.148963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.148963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.874381 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -189.003 Base-Backbone interact. energy: 1.187 local terms energy: -215.088240 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -610.092024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.092024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.575557 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -180.769 Base-Backbone interact. energy: -0.618 local terms energy: -195.755528 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -606.377623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.377623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.193114 (E_RNA) where: Base-Base interactions energy: -400.725 where: short stacking energy: -181.105 Base-Backbone interact. energy: 0.413 local terms energy: -207.881742 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -564.271579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.271579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.541065 (E_RNA) where: Base-Base interactions energy: -394.753 where: short stacking energy: -160.065 Base-Backbone interact. energy: 0.534 local terms energy: -171.321465 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -553.345131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.345131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.904975 (E_RNA) where: Base-Base interactions energy: -366.797 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.729 local terms energy: -187.378414 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -561.479699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.479699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.358182 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.631 local terms energy: -182.604084 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -486.547190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.547190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.472015 (E_RNA) where: Base-Base interactions energy: -339.167 where: short stacking energy: -125.063 Base-Backbone interact. energy: -1.457 local terms energy: -148.848227 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -430.786372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.786372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.654136 (E_RNA) where: Base-Base interactions energy: -287.528 where: short stacking energy: -127.466 Base-Backbone interact. energy: -0.140 local terms energy: -144.985668 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -642.346512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.346512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.568640 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -200.939 Base-Backbone interact. energy: -0.115 local terms energy: -209.830566 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -59.029 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -631.397192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.397192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.888852 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -188.712 Base-Backbone interact. energy: -0.755 local terms energy: -207.304811 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -622.126928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.126928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.056493 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -180.273 Base-Backbone interact. energy: -0.162 local terms energy: -200.357753 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -599.501719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.501719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.737593 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -180.474 Base-Backbone interact. energy: -0.829 local terms energy: -188.211367 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -579.710211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.407443 (E_RNA) where: Base-Base interactions energy: -391.672 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.434 local terms energy: -190.301534 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 2.697 (S_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: 320 Temperature: 1.150000 Total energy: -567.426874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.925864 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.167 local terms energy: -177.906422 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -57.616 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -553.451937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.451937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229086 (E_RNA) where: Base-Base interactions energy: -385.707 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.153 local terms energy: -169.369319 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -565.262293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.583897 (E_RNA) where: Base-Base interactions energy: -392.549 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.416 local terms energy: -174.619715 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -56.025 Dist. restrs. and SS energy: 2.322 (S_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: 320 Temperature: 1.300000 Total energy: -493.852656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.852656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.715083 (E_RNA) where: Base-Base interactions energy: -355.550 where: short stacking energy: -141.666 Base-Backbone interact. energy: -0.910 local terms energy: -140.255034 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -414.458529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.458529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.835240 (E_RNA) where: Base-Base interactions energy: -269.995 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.563 local terms energy: -145.277358 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -634.466192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.466192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.368958 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -186.675 Base-Backbone interact. energy: -0.190 local terms energy: -211.082620 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -56.312 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -654.261288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.261288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.780882 (E_RNA) where: Base-Base interactions energy: -450.499 where: short stacking energy: -196.439 Base-Backbone interact. energy: -0.042 local terms energy: -205.239771 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -67.961 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -623.965091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.965091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.823021 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -183.863 Base-Backbone interact. energy: -0.569 local terms energy: -198.257383 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: 0.858 (S_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: 321 Temperature: 1.050000 Total energy: -588.474942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.474942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326035 (E_RNA) where: Base-Base interactions energy: -405.644 where: short stacking energy: -176.528 Base-Backbone interact. energy: -0.184 local terms energy: -184.497787 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -55.472 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -592.128965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.068012 (E_RNA) where: Base-Base interactions energy: -402.463 where: short stacking energy: -173.781 Base-Backbone interact. energy: -1.136 local terms energy: -191.469103 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -552.281611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.820117 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.801 local terms energy: -187.672307 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -551.816886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.816886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.348568 (E_RNA) where: Base-Base interactions energy: -368.816 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.595 local terms energy: -182.937626 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.532 (S_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: 321 Temperature: 1.250000 Total energy: -549.115962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.115962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.871066 (E_RNA) where: Base-Base interactions energy: -365.988 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.033 local terms energy: -183.849475 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.755 (S_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: 321 Temperature: 1.300000 Total energy: -524.727774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.727774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.229427 (E_RNA) where: Base-Base interactions energy: -353.218 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.678 local terms energy: -173.332963 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -444.585032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.585032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.119474 (E_RNA) where: Base-Base interactions energy: -285.929 where: short stacking energy: -132.937 Base-Backbone interact. energy: -0.016 local terms energy: -163.174694 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -655.543761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.543761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.231651 (E_RNA) where: Base-Base interactions energy: -446.677 where: short stacking energy: -198.946 Base-Backbone interact. energy: -0.795 local terms energy: -209.758902 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -68.848 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. 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: -637.613681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.613681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.364952 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -189.972 Base-Backbone interact. energy: -0.094 local terms energy: -210.893400 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -633.705108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.705108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.519242 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -184.159 Base-Backbone interact. energy: -0.270 local terms energy: -211.755039 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: 1.814 (S_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: 322 Temperature: 1.050000 Total energy: -582.163662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.163662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.556653 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -180.773 Base-Backbone interact. energy: -0.189 local terms energy: -193.321946 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -591.704858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.704858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689776 (E_RNA) where: Base-Base interactions energy: -410.524 where: short stacking energy: -182.247 Base-Backbone interact. energy: -0.047 local terms energy: -184.118089 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -58.364 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -566.719494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653974 (E_RNA) where: Base-Base interactions energy: -385.962 where: short stacking energy: -175.989 Base-Backbone interact. energy: -0.766 local terms energy: -181.925690 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: 1.934 (S_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: 322 Temperature: 1.200000 Total energy: -547.034782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.034782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.524118 (E_RNA) where: Base-Base interactions energy: -368.260 where: short stacking energy: -160.053 Base-Backbone interact. energy: -1.119 local terms energy: -179.144438 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -532.489554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.489554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.358847 (E_RNA) where: Base-Base interactions energy: -368.789 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.123 local terms energy: -166.447071 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -535.275282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.275282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.016506 (E_RNA) where: Base-Base interactions energy: -361.789 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.307 local terms energy: -174.920757 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -479.557453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.557453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.422974 (E_RNA) where: Base-Base interactions energy: -327.062 where: short stacking energy: -153.346 Base-Backbone interact. energy: 0.479 local terms energy: -157.839949 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -652.038005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.038005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.390968 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -193.759 Base-Backbone interact. energy: -0.015 local terms energy: -212.983976 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -650.775840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.775840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.974010 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -209.863 Base-Backbone interact. energy: -0.054 local terms energy: -208.486860 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -63.474 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -628.019294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.019294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.634420 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -186.534 Base-Backbone interact. energy: -0.200 local terms energy: -214.510755 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -60.859 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -605.301802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.301802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785122 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.401 local terms energy: -199.581314 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -579.031189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.031189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.606573 (E_RNA) where: Base-Base interactions energy: -391.882 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.157 local terms energy: -187.566950 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.575 (S_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: 323 Temperature: 1.150000 Total energy: -560.111187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.111187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513280 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.287 local terms energy: -181.595349 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -554.403799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537445 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -169.238 Base-Backbone interact. energy: 0.997 local terms energy: -173.724267 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: 2.134 (S_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: 323 Temperature: 1.250000 Total energy: -527.459362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.459362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.646607 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -151.286 Base-Backbone interact. energy: -1.033 local terms energy: -165.801410 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -519.060901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.060901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.050992 (E_RNA) where: Base-Base interactions energy: -366.048 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.128 local terms energy: -153.875755 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -491.712915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.712915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.528868 (E_RNA) where: Base-Base interactions energy: -340.035 where: short stacking energy: -145.508 Base-Backbone interact. energy: -0.578 local terms energy: -151.915860 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -663.515102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.515102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.306685 (E_RNA) where: Base-Base interactions energy: -465.440 where: short stacking energy: -206.823 Base-Backbone interact. energy: -1.192 local terms energy: -198.675284 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -63.407 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -639.447987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.447987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.425866 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -192.046 Base-Backbone interact. energy: -1.063 local terms energy: -210.316589 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -633.263468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.263468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.566273 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -185.123 Base-Backbone interact. energy: 0.954 local terms energy: -212.275585 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -592.609265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344529 (E_RNA) where: Base-Base interactions energy: -411.205 where: short stacking energy: -177.307 Base-Backbone interact. energy: -0.644 local terms energy: -182.496196 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 1.735 (S_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: 324 Temperature: 1.100000 Total energy: -585.447013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.447013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.221439 (E_RNA) where: Base-Base interactions energy: -392.641 where: short stacking energy: -175.998 Base-Backbone interact. energy: -0.190 local terms energy: -193.390677 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: 0.774 (S_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: 324 Temperature: 1.150000 Total energy: -551.377525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.377525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.269340 (E_RNA) where: Base-Base interactions energy: -383.149 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.839 local terms energy: -169.281698 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -569.095187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.095187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.798514 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.861 local terms energy: -177.454391 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: 1.703 (S_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: 324 Temperature: 1.250000 Total energy: -525.090367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.090367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.815403 (E_RNA) where: Base-Base interactions energy: -355.274 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.512 local terms energy: -170.030225 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.725 (S_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: 324 Temperature: 1.300000 Total energy: -509.175085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.175085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814698 (E_RNA) where: Base-Base interactions energy: -343.826 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.443 local terms energy: -166.545617 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -481.662465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.662465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.460555 (E_RNA) where: Base-Base interactions energy: -318.405 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.274 local terms energy: -164.781162 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -658.524106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.524106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.872705 (E_RNA) where: Base-Base interactions energy: -444.397 where: short stacking energy: -207.786 Base-Backbone interact. energy: -0.322 local terms energy: -216.153394 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -646.775423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.775423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.039395 (E_RNA) where: Base-Base interactions energy: -438.456 where: short stacking energy: -198.335 Base-Backbone interact. energy: -0.110 local terms energy: -211.472840 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -616.921277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.921277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.485484 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -185.596 Base-Backbone interact. energy: -0.642 local terms energy: -198.224488 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 0.564 (S_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: -609.711611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.711611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.180197 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -166.525 Base-Backbone interact. energy: -1.657 local terms energy: -191.957677 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -603.355180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.355180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.064070 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -179.007 Base-Backbone interact. energy: 0.070 local terms energy: -185.107082 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -560.001698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.365548 (E_RNA) where: Base-Base interactions energy: -373.432 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.164 local terms energy: -187.769657 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 1.364 (S_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: 325 Temperature: 1.200000 Total energy: -526.162265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.162265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.354698 (E_RNA) where: Base-Base interactions energy: -356.678 where: short stacking energy: -159.733 Base-Backbone interact. energy: 0.206 local terms energy: -170.882468 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 1.192 (S_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: 325 Temperature: 1.250000 Total energy: -511.887111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.974021 (E_RNA) where: Base-Base interactions energy: -342.354 where: short stacking energy: -140.489 Base-Backbone interact. energy: -0.711 local terms energy: -169.909135 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 1.087 (S_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: 325 Temperature: 1.300000 Total energy: -516.436275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.453613 (E_RNA) where: Base-Base interactions energy: -363.091 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.556 local terms energy: -154.806565 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -501.351927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.351927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.785185 (E_RNA) where: Base-Base interactions energy: -346.721 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.334 local terms energy: -154.729795 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -651.681953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.681953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.601246 (E_RNA) where: Base-Base interactions energy: -448.039 where: short stacking energy: -196.761 Base-Backbone interact. energy: -0.466 local terms energy: -205.096398 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -59.683 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -649.755002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.755002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.136059 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -191.482 Base-Backbone interact. energy: -0.539 local terms energy: -216.834227 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -604.377444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.377444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.648330 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.148 local terms energy: -197.978869 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -54.945 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -593.030643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.938761 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.411 local terms energy: -205.912525 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -600.001195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.001195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.635402 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -187.744 Base-Backbone interact. energy: 0.938 local terms energy: -189.101141 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -62.865 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -577.921074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.921074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.515565 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -175.945 Base-Backbone interact. energy: -0.994 local terms energy: -186.338263 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: 1.594 (S_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: 326 Temperature: 1.200000 Total energy: -535.467826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.467826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.667267 (E_RNA) where: Base-Base interactions energy: -368.270 where: short stacking energy: -154.286 Base-Backbone interact. energy: 0.870 local terms energy: -170.266635 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 2.199 (S_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: 326 Temperature: 1.250000 Total energy: -524.743886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.743886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.790241 (E_RNA) where: Base-Base interactions energy: -350.120 where: short stacking energy: -148.439 Base-Backbone interact. energy: 0.019 local terms energy: -175.688498 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -465.552297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.552297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.089836 (E_RNA) where: Base-Base interactions energy: -306.334 where: short stacking energy: -135.565 Base-Backbone interact. energy: -0.626 local terms energy: -164.129661 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 5.538 (S_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: 326 Temperature: 1.350000 Total energy: -479.998417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.998417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.311602 (E_RNA) where: Base-Base interactions energy: -314.610 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.240 local terms energy: -167.461575 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -639.567496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.567496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.108103 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -193.453 Base-Backbone interact. energy: 3.276 local terms energy: -212.960989 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -64.199 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -608.136919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.136919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.206620 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -172.251 Base-Backbone interact. energy: -0.002 local terms energy: -208.371949 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -58.437 Dist. restrs. and SS energy: 2.070 (S_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: 327 Temperature: 1.000000 Total energy: -616.578235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.578235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.362866 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.017 local terms energy: -207.107754 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -615.852400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.852400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.404706 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -182.389 Base-Backbone interact. energy: -0.163 local terms energy: -206.203812 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -58.523 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -573.924175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.503963 (E_RNA) where: Base-Base interactions energy: -395.306 where: short stacking energy: -179.490 Base-Backbone interact. energy: -0.991 local terms energy: -180.207482 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 2.580 (S_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: 327 Temperature: 1.150000 Total energy: -557.740814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.740814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.845249 (E_RNA) where: Base-Base interactions energy: -394.563 where: short stacking energy: -173.881 Base-Backbone interact. energy: -0.028 local terms energy: -165.254622 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -563.549285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.549285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.808272 (E_RNA) where: Base-Base interactions energy: -378.432 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.093 local terms energy: -187.283232 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -539.406053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.406053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.247279 (E_RNA) where: Base-Base interactions energy: -367.979 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.181 local terms energy: -174.087711 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -471.338731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.338731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.216142 (E_RNA) where: Base-Base interactions energy: -305.896 where: short stacking energy: -116.529 Base-Backbone interact. energy: -0.186 local terms energy: -166.134030 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.877 (S_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: 327 Temperature: 1.350000 Total energy: -526.525568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.525568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.347481 (E_RNA) where: Base-Base interactions energy: -370.013 where: short stacking energy: -151.338 Base-Backbone interact. energy: -0.705 local terms energy: -156.629315 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -650.085405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.085405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.916949 (E_RNA) where: Base-Base interactions energy: -435.876 where: short stacking energy: -207.163 Base-Backbone interact. energy: -0.871 local terms energy: -215.170078 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -629.079714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.079714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.880266 (E_RNA) where: Base-Base interactions energy: -423.613 where: short stacking energy: -180.369 Base-Backbone interact. energy: -0.096 local terms energy: -207.171311 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -626.124278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.124278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.251250 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -189.926 Base-Backbone interact. energy: -0.584 local terms energy: -200.009871 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 1.127 (S_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: 328 Temperature: 1.050000 Total energy: -597.245868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.425792 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -184.549 Base-Backbone interact. energy: -0.686 local terms energy: -185.455024 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -567.760459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.760459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965145 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -176.560 Base-Backbone interact. energy: 1.680 local terms energy: -186.525665 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 1.205 (S_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: 328 Temperature: 1.150000 Total energy: -572.189271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.007684 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -189.947 Base-Backbone interact. energy: 2.888 local terms energy: -164.301404 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. 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: -547.893088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.893088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.541930 (E_RNA) where: Base-Base interactions energy: -367.444 where: short stacking energy: -162.076 Base-Backbone interact. energy: -1.513 local terms energy: -180.584724 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 1.649 (S_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: -548.832562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.832562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762828 (E_RNA) where: Base-Base interactions energy: -383.380 where: short stacking energy: -161.959 Base-Backbone interact. energy: 1.070 local terms energy: -170.452865 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 3.930 (S_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: 328 Temperature: 1.300000 Total energy: -508.153451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.153451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.709558 (E_RNA) where: Base-Base interactions energy: -349.395 where: short stacking energy: -147.812 Base-Backbone interact. energy: 2.268 local terms energy: -162.582872 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -439.211338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.211338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.336290 (E_RNA) where: Base-Base interactions energy: -302.053 where: short stacking energy: -122.650 Base-Backbone interact. energy: -1.935 local terms energy: -136.348125 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -651.707574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.707574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.167762 (E_RNA) where: Base-Base interactions energy: -430.758 where: short stacking energy: -199.541 Base-Backbone interact. energy: -0.470 local terms energy: -221.939559 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -659.797700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.797700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.326672 (E_RNA) where: Base-Base interactions energy: -453.449 where: short stacking energy: -202.668 Base-Backbone interact. energy: 0.861 local terms energy: -209.738116 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -61.227 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -628.601053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.601053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.548551 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -186.495 Base-Backbone interact. energy: -0.245 local terms energy: -208.105762 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -591.817338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.736529 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.156 local terms energy: -194.518126 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -581.844059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.844059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434487 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -175.770 Base-Backbone interact. energy: -0.555 local terms energy: -187.076339 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. 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: -558.252081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.252081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.906638 (E_RNA) where: Base-Base interactions energy: -363.561 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.107 local terms energy: -196.239361 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 1.655 (S_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: 329 Temperature: 1.200000 Total energy: -573.868298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.868298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802815 (E_RNA) where: Base-Base interactions energy: -393.981 where: short stacking energy: -171.480 Base-Backbone interact. energy: -1.038 local terms energy: -180.783840 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -534.407143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.407143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.124251 (E_RNA) where: Base-Base interactions energy: -368.364 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.952 local terms energy: -167.808324 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 2.717 (S_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: 329 Temperature: 1.300000 Total energy: -524.788569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.788569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.901058 (E_RNA) where: Base-Base interactions energy: -368.505 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.393 local terms energy: -158.002794 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -460.559875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.559875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.800354 (E_RNA) where: Base-Base interactions energy: -293.340 where: short stacking energy: -127.049 Base-Backbone interact. energy: 1.613 local terms energy: -172.073844 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -670.587702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.587702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.840442 (E_RNA) where: Base-Base interactions energy: -457.034 where: short stacking energy: -207.659 Base-Backbone interact. energy: -0.168 local terms energy: -215.638752 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -636.619402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.619402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.029792 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -184.897 Base-Backbone interact. energy: -0.727 local terms energy: -205.045251 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. 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: -633.468060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.468060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.919145 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -195.270 Base-Backbone interact. energy: -0.234 local terms energy: -204.951800 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -61.716 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -618.394985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.394985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.395757 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -184.695 Base-Backbone interact. energy: -1.001 local terms energy: -186.950919 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -58.432 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -579.712510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.873859 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.126 local terms energy: -189.470487 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. 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: -568.876477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.143149 (E_RNA) where: Base-Base interactions energy: -382.302 where: short stacking energy: -178.210 Base-Backbone interact. energy: -0.615 local terms energy: -188.226008 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -548.547234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.547234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.937840 (E_RNA) where: Base-Base interactions energy: -370.427 where: short stacking energy: -147.335 Base-Backbone interact. energy: -2.028 local terms energy: -178.483064 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 2.391 (S_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: 330 Temperature: 1.250000 Total energy: -549.358225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.358225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.784096 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.647 local terms energy: -181.721350 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -484.928390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.928390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.530244 (E_RNA) where: Base-Base interactions energy: -331.427 where: short stacking energy: -136.356 Base-Backbone interact. energy: -0.631 local terms energy: -154.472424 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 1.602 (S_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: 330 Temperature: 1.350000 Total energy: -493.888848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.888848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.783697 (E_RNA) where: Base-Base interactions energy: -340.862 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.470 local terms energy: -155.451699 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -664.000541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.000541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.287764 (E_RNA) where: Base-Base interactions energy: -456.441 where: short stacking energy: -198.037 Base-Backbone interact. energy: -0.207 local terms energy: -209.638953 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -625.209661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.209661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.527270 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -185.381 Base-Backbone interact. energy: -1.800 local terms energy: -196.991688 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -55.383 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -623.680018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.680018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.313909 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -187.407 Base-Backbone interact. energy: 1.176 local terms energy: -206.108454 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 1.634 (S_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: 331 Temperature: 1.050000 Total energy: -618.839736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.839736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.561966 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -181.328 Base-Backbone interact. energy: -1.389 local terms energy: -205.092220 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -60.148 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -573.751489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.996728 (E_RNA) where: Base-Base interactions energy: -377.441 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.091 local terms energy: -199.465435 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -578.122230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.122230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618351 (E_RNA) where: Base-Base interactions energy: -379.868 where: short stacking energy: -173.420 Base-Backbone interact. energy: 2.816 local terms energy: -202.566399 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. 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: -575.919264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.919264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.362595 (E_RNA) where: Base-Base interactions energy: -388.472 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.217 local terms energy: -189.673352 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 2.443 (S_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: 331 Temperature: 1.250000 Total energy: -535.790408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.790408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.699950 (E_RNA) where: Base-Base interactions energy: -356.366 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.235 local terms energy: -181.098973 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -450.352641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.352641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.120392 (E_RNA) where: Base-Base interactions energy: -299.303 where: short stacking energy: -115.564 Base-Backbone interact. energy: 0.354 local terms energy: -153.171155 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 1.768 (S_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: 331 Temperature: 1.350000 Total energy: -496.017722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.017722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.017738 (E_RNA) where: Base-Base interactions energy: -350.097 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.448 local terms energy: -146.472265 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -664.978342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.978342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.230628 (E_RNA) where: Base-Base interactions energy: -465.294 where: short stacking energy: -209.717 Base-Backbone interact. energy: -0.188 local terms energy: -201.748788 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -65.188 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -628.376009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.376009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.687834 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -193.672 Base-Backbone interact. energy: -0.545 local terms energy: -198.961804 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -623.152261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.152261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.500463 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -189.654 Base-Backbone interact. energy: 0.009 local terms energy: -195.204163 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -57.384 Dist. restrs. and SS energy: 3.348 (S_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: 332 Temperature: 1.050000 Total energy: -593.917605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.917605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.879017 (E_RNA) where: Base-Base interactions energy: -405.219 where: short stacking energy: -163.975 Base-Backbone interact. energy: 1.665 local terms energy: -192.325153 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 1.961 (S_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: 332 Temperature: 1.100000 Total energy: -577.882917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.750846 (E_RNA) where: Base-Base interactions energy: -378.228 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.957 local terms energy: -199.565419 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -57.156 Dist. restrs. and SS energy: 0.868 (S_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: 332 Temperature: 1.150000 Total energy: -571.541520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.541520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.290498 (E_RNA) where: Base-Base interactions energy: -386.229 where: short stacking energy: -156.366 Base-Backbone interact. energy: 0.884 local terms energy: -187.945074 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 1.749 (S_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: 332 Temperature: 1.200000 Total energy: -541.510135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.510135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.437455 (E_RNA) where: Base-Base interactions energy: -362.055 where: short stacking energy: -161.696 Base-Backbone interact. energy: -1.675 local terms energy: -180.707069 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -545.755639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.755639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.391435 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -163.679 Base-Backbone interact. energy: 0.980 local terms energy: -174.095515 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -524.439269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.439269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.275521 (E_RNA) where: Base-Base interactions energy: -365.691 where: short stacking energy: -155.245 Base-Backbone interact. energy: 0.679 local terms energy: -162.262740 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 2.836 (S_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: 332 Temperature: 1.350000 Total energy: -448.776817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.776817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.918524 (E_RNA) where: Base-Base interactions energy: -288.920 where: short stacking energy: -118.664 Base-Backbone interact. energy: -0.446 local terms energy: -160.552571 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -663.681925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.681925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.786261 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -190.103 Base-Backbone interact. energy: -0.310 local terms energy: -218.557240 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. 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: -625.588803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.588803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.567391 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -183.655 Base-Backbone interact. energy: -1.152 local terms energy: -206.521498 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -56.920 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -603.857070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.513761 (E_RNA) where: Base-Base interactions energy: -407.637 where: short stacking energy: -182.793 Base-Backbone interact. energy: -0.639 local terms energy: -196.237906 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -53.237 Dist. restrs. and SS energy: 0.657 (S_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: -601.181354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.181354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.823759 (E_RNA) where: Base-Base interactions energy: -403.489 where: short stacking energy: -186.768 Base-Backbone interact. energy: -0.601 local terms energy: -198.734026 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: 1.642 (S_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: -596.003918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681782 (E_RNA) where: Base-Base interactions energy: -401.948 where: short stacking energy: -178.230 Base-Backbone interact. energy: -0.426 local terms energy: -195.307199 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: 1.678 (S_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: 333 Temperature: 1.150000 Total energy: -558.899332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.899332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.587146 (E_RNA) where: Base-Base interactions energy: -374.954 where: short stacking energy: -154.047 Base-Backbone interact. energy: 0.985 local terms energy: -186.618504 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 1.688 (S_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: 333 Temperature: 1.200000 Total energy: -556.100177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.100177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.965681 (E_RNA) where: Base-Base interactions energy: -353.063 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.628 local terms energy: -205.274722 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -54.165 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -540.297650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.297650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.999370 (E_RNA) where: Base-Base interactions energy: -378.285 where: short stacking energy: -169.430 Base-Backbone interact. energy: -1.431 local terms energy: -162.283297 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -497.424771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.424771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.371160 (E_RNA) where: Base-Base interactions energy: -330.065 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.152 local terms energy: -170.154859 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 2.946 (S_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: 333 Temperature: 1.350000 Total energy: -466.673781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.673781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.226792 (E_RNA) where: Base-Base interactions energy: -321.555 where: short stacking energy: -124.303 Base-Backbone interact. energy: -0.058 local terms energy: -148.613345 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -640.854658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.854658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.337239 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -204.646 Base-Backbone interact. energy: -1.194 local terms energy: -215.873012 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -648.912599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.912599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.005585 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -191.192 Base-Backbone interact. energy: -0.282 local terms energy: -221.362493 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -608.093680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.093680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.845163 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -175.767 Base-Backbone interact. energy: -0.135 local terms energy: -197.149926 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -602.084480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.084480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.764367 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -188.165 Base-Backbone interact. energy: -0.804 local terms energy: -198.459269 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -57.658 Dist. restrs. and SS energy: 0.680 (S_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: -597.410187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.410187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.013562 (E_RNA) where: Base-Base interactions energy: -408.524 where: short stacking energy: -174.772 Base-Backbone interact. energy: 1.001 local terms energy: -192.490833 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 2.603 (S_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: 334 Temperature: 1.150000 Total energy: -567.229430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.229430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.215236 (E_RNA) where: Base-Base interactions energy: -375.455 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.855 local terms energy: -191.904869 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -536.945506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.945506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.121160 (E_RNA) where: Base-Base interactions energy: -355.267 where: short stacking energy: -152.294 Base-Backbone interact. energy: 2.045 local terms energy: -184.898505 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 1.176 (S_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: 334 Temperature: 1.250000 Total energy: -524.902362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.902362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.551302 (E_RNA) where: Base-Base interactions energy: -340.769 where: short stacking energy: -144.680 Base-Backbone interact. energy: 0.348 local terms energy: -187.131075 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 2.649 (S_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: 334 Temperature: 1.300000 Total energy: -518.343604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.343604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.946591 (E_RNA) where: Base-Base interactions energy: -353.300 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.315 local terms energy: -166.331256 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -477.166333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.166333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.998203 (E_RNA) where: Base-Base interactions energy: -311.922 where: short stacking energy: -126.084 Base-Backbone interact. energy: -0.535 local terms energy: -166.541484 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -662.132791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.132791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.909535 (E_RNA) where: Base-Base interactions energy: -459.613 where: short stacking energy: -211.797 Base-Backbone interact. energy: -0.296 local terms energy: -205.000842 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -655.771395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.771395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.274784 (E_RNA) where: Base-Base interactions energy: -444.547 where: short stacking energy: -202.815 Base-Backbone interact. energy: -0.047 local terms energy: -213.681195 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -67.532 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -618.416965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.416965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.706660 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -189.308 Base-Backbone interact. energy: -1.140 local terms energy: -187.045754 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -57.908 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -616.265875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.265875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.612546 (E_RNA) where: Base-Base interactions energy: -424.690 where: short stacking energy: -195.716 Base-Backbone interact. energy: 1.763 local terms energy: -195.685527 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: 2.347 (S_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: -597.771235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.991815 (E_RNA) where: Base-Base interactions energy: -411.025 where: short stacking energy: -175.165 Base-Backbone interact. energy: 1.714 local terms energy: -190.680963 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -55.277 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. 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: -567.786818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.786818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.834220 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -183.869 Base-Backbone interact. energy: -0.316 local terms energy: -182.146871 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 3.047 (S_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: 335 Temperature: 1.200000 Total energy: -550.680479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.680479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.711792 (E_RNA) where: Base-Base interactions energy: -373.445 where: short stacking energy: -169.570 Base-Backbone interact. energy: -1.681 local terms energy: -176.585908 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: 1.031 (S_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: 335 Temperature: 1.250000 Total energy: -543.228697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.228697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.048161 (E_RNA) where: Base-Base interactions energy: -369.419 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.127 local terms energy: -175.501417 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 1.819 (S_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: 335 Temperature: 1.300000 Total energy: -511.410218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.410218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.230387 (E_RNA) where: Base-Base interactions energy: -356.683 where: short stacking energy: -154.324 Base-Backbone interact. energy: -0.641 local terms energy: -156.906887 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -482.749506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.749506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.813106 (E_RNA) where: Base-Base interactions energy: -332.485 where: short stacking energy: -138.136 Base-Backbone interact. energy: -0.194 local terms energy: -153.134735 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -654.442702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.442702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.340142 (E_RNA) where: Base-Base interactions energy: -443.843 where: short stacking energy: -201.163 Base-Backbone interact. energy: -0.678 local terms energy: -212.819696 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. 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: -672.461342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.461342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.124069 (E_RNA) where: Base-Base interactions energy: -459.080 where: short stacking energy: -206.106 Base-Backbone interact. energy: -0.652 local terms energy: -214.391891 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -619.730548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.730548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.678693 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -183.894 Base-Backbone interact. energy: -0.008 local terms energy: -202.797585 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -620.179043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.179043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.162076 (E_RNA) where: Base-Base interactions energy: -427.143 where: short stacking energy: -188.868 Base-Backbone interact. energy: -0.998 local terms energy: -195.020932 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 2.983 (S_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: -595.461478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.461478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652808 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -181.882 Base-Backbone interact. energy: -0.376 local terms energy: -181.100771 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. 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: -574.808531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.696149 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -165.247 Base-Backbone interact. energy: -2.023 local terms energy: -190.488057 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -53.959 Dist. restrs. and SS energy: 1.888 (S_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: 336 Temperature: 1.200000 Total energy: -555.758151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.758151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.214401 (E_RNA) where: Base-Base interactions energy: -389.352 where: short stacking energy: -159.910 Base-Backbone interact. energy: 2.598 local terms energy: -171.460054 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -547.057279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.057279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421389 (E_RNA) where: Base-Base interactions energy: -374.713 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.778 local terms energy: -173.929856 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 2.364 (S_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: 336 Temperature: 1.300000 Total energy: -493.878663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.878663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.336104 (E_RNA) where: Base-Base interactions energy: -327.179 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.279 local terms energy: -166.877839 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.457 (S_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: 336 Temperature: 1.350000 Total energy: -454.098196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.098196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.964481 (E_RNA) where: Base-Base interactions energy: -316.361 where: short stacking energy: -125.705 Base-Backbone interact. energy: 2.854 local terms energy: -145.457841 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -655.451634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.451634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.582715 (E_RNA) where: Base-Base interactions energy: -446.095 where: short stacking energy: -198.451 Base-Backbone interact. energy: -0.573 local terms energy: -210.915640 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -648.497132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.497132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.634602 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -187.585 Base-Backbone interact. energy: 0.093 local terms energy: -204.158927 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -601.457170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.085322 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -180.671 Base-Backbone interact. energy: -1.311 local terms energy: -186.602354 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -54.519 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -613.353069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.353069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.471466 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -184.949 Base-Backbone interact. energy: -0.290 local terms energy: -202.871847 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -63.543 Dist. restrs. and SS energy: 3.118 (S_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: -579.710024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.213035 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -171.309 Base-Backbone interact. energy: 1.620 local terms energy: -174.965034 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: 3.503 (S_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: 337 Temperature: 1.150000 Total energy: -558.175990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.175990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123341 (E_RNA) where: Base-Base interactions energy: -373.474 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.355 local terms energy: -186.295002 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -568.116851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.077059 (E_RNA) where: Base-Base interactions energy: -374.580 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.335 local terms energy: -195.161739 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 1.960 (S_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: -516.237623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.237623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.614920 (E_RNA) where: Base-Base interactions energy: -355.797 where: short stacking energy: -152.563 Base-Backbone interact. energy: 0.857 local terms energy: -161.675189 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -531.939680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.939680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.449084 (E_RNA) where: Base-Base interactions energy: -367.593 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.191 local terms energy: -165.664868 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 1.509 (S_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: 337 Temperature: 1.350000 Total energy: -441.164013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.164013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.526778 (E_RNA) where: Base-Base interactions energy: -318.809 where: short stacking energy: -129.120 Base-Backbone interact. energy: -1.846 local terms energy: -123.871877 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -657.846243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.846243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.148491 (E_RNA) where: Base-Base interactions energy: -450.751 where: short stacking energy: -201.435 Base-Backbone interact. energy: -0.036 local terms energy: -208.361277 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -67.692 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -655.896578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.896578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.707830 (E_RNA) where: Base-Base interactions energy: -448.114 where: short stacking energy: -203.517 Base-Backbone interact. energy: -0.288 local terms energy: -209.305259 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -613.042996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.042996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.926661 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.394 local terms energy: -192.403038 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -602.518545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.518545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.301892 (E_RNA) where: Base-Base interactions energy: -418.613 where: short stacking energy: -183.913 Base-Backbone interact. energy: 1.474 local terms energy: -188.162716 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -599.246688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.246688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.067650 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -180.229 Base-Backbone interact. energy: -0.081 local terms energy: -197.415255 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 1.821 (S_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: 338 Temperature: 1.150000 Total energy: -574.880375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.880375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.621929 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -172.423 Base-Backbone interact. energy: 0.025 local terms energy: -181.973013 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -542.697556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.697556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.251619 (E_RNA) where: Base-Base interactions energy: -358.490 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.001 local terms energy: -184.760507 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -536.282759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.282759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.784122 (E_RNA) where: Base-Base interactions energy: -354.295 where: short stacking energy: -165.186 Base-Backbone interact. energy: 0.261 local terms energy: -184.750410 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -509.187120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.187120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.233563 (E_RNA) where: Base-Base interactions energy: -352.475 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.270 local terms energy: -160.489134 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 4.046 (S_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: 338 Temperature: 1.350000 Total energy: -456.357269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.357269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.308964 (E_RNA) where: Base-Base interactions energy: -308.877 where: short stacking energy: -128.538 Base-Backbone interact. energy: -2.351 local terms energy: -150.080762 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -665.127272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.127272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.559159 (E_RNA) where: Base-Base interactions energy: -445.361 where: short stacking energy: -198.533 Base-Backbone interact. energy: -0.733 local terms energy: -220.465245 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -65.878 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -644.717965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.717965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.495960 (E_RNA) where: Base-Base interactions energy: -436.845 where: short stacking energy: -198.630 Base-Backbone interact. energy: 0.429 local terms energy: -210.080125 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -602.938903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.938903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.558563 (E_RNA) where: Base-Base interactions energy: -421.710 where: short stacking energy: -185.221 Base-Backbone interact. energy: -0.876 local terms energy: -182.973012 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -600.391972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.110440 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -188.095 Base-Backbone interact. energy: 0.144 local terms energy: -196.320932 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -58.605 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -589.885081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.885081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242333 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -178.940 Base-Backbone interact. energy: 0.282 local terms energy: -193.774211 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 2.357 (S_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: 339 Temperature: 1.150000 Total energy: -576.156603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.156603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.285766 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -173.564 Base-Backbone interact. energy: 2.269 local terms energy: -179.619348 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -539.348575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.348575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.098463 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.359 local terms energy: -172.650490 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -531.986427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.986427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.245923 (E_RNA) where: Base-Base interactions energy: -354.098 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.348 local terms energy: -178.799851 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -504.011899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.011899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.481097 (E_RNA) where: Base-Base interactions energy: -345.928 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.767 local terms energy: -157.786273 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.469 (S_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: 339 Temperature: 1.350000 Total energy: -510.113548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.113548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.860292 (E_RNA) where: Base-Base interactions energy: -346.301 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.048 local terms energy: -164.511051 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -675.572941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.572941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.801897 (E_RNA) where: Base-Base interactions energy: -466.608 where: short stacking energy: -207.112 Base-Backbone interact. energy: -1.274 local terms energy: -209.919452 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -67.239 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -657.382625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.382625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.511791 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -192.537 Base-Backbone interact. energy: -0.078 local terms energy: -225.028516 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -622.455938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.455938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.253243 (E_RNA) where: Base-Base interactions energy: -414.665 where: short stacking energy: -192.481 Base-Backbone interact. energy: 0.079 local terms energy: -209.667171 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -61.061 Dist. restrs. and SS energy: 1.797 (S_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: -589.136703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036650 (E_RNA) where: Base-Base interactions energy: -410.367 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.319 local terms energy: -180.350223 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 1.900 (S_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: -601.110800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.110800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.050034 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -184.731 Base-Backbone interact. energy: -0.318 local terms energy: -211.623287 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: 0.939 (S_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: 340 Temperature: 1.150000 Total energy: -568.506276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.506276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.545659 (E_RNA) where: Base-Base interactions energy: -381.158 where: short stacking energy: -176.209 Base-Backbone interact. energy: -0.189 local terms energy: -189.198276 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: 2.039 (S_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: 340 Temperature: 1.200000 Total energy: -553.516232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.516232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.922458 (E_RNA) where: Base-Base interactions energy: -390.654 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.193 local terms energy: -165.074856 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 2.406 (S_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: -524.947006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.947006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.309780 (E_RNA) where: Base-Base interactions energy: -363.058 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.282 local terms energy: -162.969349 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -504.553785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.553785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.242987 (E_RNA) where: Base-Base interactions energy: -336.528 where: short stacking energy: -144.683 Base-Backbone interact. energy: -0.374 local terms energy: -170.341414 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 2.689 (S_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: 340 Temperature: 1.350000 Total energy: -457.611196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.611196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.520568 (E_RNA) where: Base-Base interactions energy: -303.869 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.600 local terms energy: -159.052121 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -670.417334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.417334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.800727 (E_RNA) where: Base-Base interactions energy: -460.386 where: short stacking energy: -204.892 Base-Backbone interact. energy: -0.094 local terms energy: -212.320905 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -65.614 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -641.659175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.659175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.812868 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -184.974 Base-Backbone interact. energy: -0.718 local terms energy: -217.796521 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -630.942248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.942248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.539913 (E_RNA) where: Base-Base interactions energy: -434.319 where: short stacking energy: -196.130 Base-Backbone interact. energy: -0.382 local terms energy: -198.838697 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -65.893 Dist. restrs. and SS energy: 2.598 (S_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: -613.864633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.864633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.997166 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -180.840 Base-Backbone interact. energy: -0.896 local terms energy: -191.724018 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -54.312 Dist. restrs. and SS energy: 2.133 (S_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: -582.182225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049523 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -162.347 Base-Backbone interact. energy: -1.437 local terms energy: -183.271286 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 1.867 (S_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: 341 Temperature: 1.150000 Total energy: -577.227585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.227585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.616387 (E_RNA) where: Base-Base interactions energy: -392.551 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.328 local terms energy: -187.737311 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -553.200700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.200700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.578480 (E_RNA) where: Base-Base interactions energy: -370.867 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.560 local terms energy: -184.151665 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 2.378 (S_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: -515.515161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.515161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.337143 (E_RNA) where: Base-Base interactions energy: -343.089 where: short stacking energy: -150.066 Base-Backbone interact. energy: 0.393 local terms energy: -173.640812 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -504.587418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.587418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.731077 (E_RNA) where: Base-Base interactions energy: -349.033 where: short stacking energy: -145.993 Base-Backbone interact. energy: 0.586 local terms energy: -160.284037 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 4.144 (S_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: 341 Temperature: 1.350000 Total energy: -480.289896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.289896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.038101 (E_RNA) where: Base-Base interactions energy: -317.686 where: short stacking energy: -131.313 Base-Backbone interact. energy: 0.118 local terms energy: -164.469457 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -654.437008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.437008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.124676 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -205.587 Base-Backbone interact. energy: -0.184 local terms energy: -218.525188 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -677.922555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.922555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.412067 (E_RNA) where: Base-Base interactions energy: -457.736 where: short stacking energy: -197.967 Base-Backbone interact. energy: -0.854 local terms energy: -220.821284 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -66.364 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -623.512759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.512759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.936873 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -187.420 Base-Backbone interact. energy: 0.157 local terms energy: -197.312544 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -55.155 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -613.308587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.308587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.167951 (E_RNA) where: Base-Base interactions energy: -413.917 where: short stacking energy: -185.752 Base-Backbone interact. energy: -0.687 local terms energy: -200.563714 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -58.572 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -592.993218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.993218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.382158 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -176.821 Base-Backbone interact. energy: -0.449 local terms energy: -189.766377 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 2.389 (S_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: 342 Temperature: 1.150000 Total energy: -556.806292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.414163 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -176.967 Base-Backbone interact. energy: -0.307 local terms energy: -164.221223 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -55.771 Dist. restrs. and SS energy: 2.608 (S_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: 342 Temperature: 1.200000 Total energy: -542.049415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.049415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791119 (E_RNA) where: Base-Base interactions energy: -355.558 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.111 local terms energy: -187.121824 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.742 (S_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: 342 Temperature: 1.250000 Total energy: -521.446763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.446763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.049183 (E_RNA) where: Base-Base interactions energy: -368.686 where: short stacking energy: -144.137 Base-Backbone interact. energy: -1.402 local terms energy: -152.961319 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -528.393280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.393280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.201134 (E_RNA) where: Base-Base interactions energy: -350.107 where: short stacking energy: -164.414 Base-Backbone interact. energy: 0.185 local terms energy: -181.278839 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 2.808 (S_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: 342 Temperature: 1.350000 Total energy: -440.906718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.906718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.393580 (E_RNA) where: Base-Base interactions energy: -305.278 where: short stacking energy: -124.387 Base-Backbone interact. energy: -0.129 local terms energy: -137.985776 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -655.992463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.992463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.498381 (E_RNA) where: Base-Base interactions energy: -438.582 where: short stacking energy: -209.032 Base-Backbone interact. energy: -0.492 local terms energy: -219.424716 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -63.916 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -623.470113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.470113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.308755 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -178.923 Base-Backbone interact. energy: 0.389 local terms energy: -200.329961 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -638.162581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.162581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.892644 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -196.434 Base-Backbone interact. energy: -0.544 local terms energy: -209.117458 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -626.048136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.048136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.015042 (E_RNA) where: Base-Base interactions energy: -429.718 where: short stacking energy: -190.089 Base-Backbone interact. energy: -0.741 local terms energy: -197.556239 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -582.000013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.000013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.368541 (E_RNA) where: Base-Base interactions energy: -388.669 where: short stacking energy: -180.007 Base-Backbone interact. energy: -1.165 local terms energy: -193.534617 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 1.369 (S_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: 343 Temperature: 1.150000 Total energy: -576.803716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.803716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.843764 (E_RNA) where: Base-Base interactions energy: -390.399 where: short stacking energy: -161.276 Base-Backbone interact. energy: 0.160 local terms energy: -188.605210 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 2.040 (S_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: 343 Temperature: 1.200000 Total energy: -534.880351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.880351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.421538 (E_RNA) where: Base-Base interactions energy: -360.589 where: short stacking energy: -140.543 Base-Backbone interact. energy: 1.106 local terms energy: -175.938543 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. 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: -540.106797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.106797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.454119 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.128 local terms energy: -164.700208 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: 2.347 (S_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: 343 Temperature: 1.300000 Total energy: -501.824693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.824693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.516902 (E_RNA) where: Base-Base interactions energy: -336.965 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.393 local terms energy: -167.158926 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 2.692 (S_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: 343 Temperature: 1.350000 Total energy: -409.749601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.749601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.453592 (E_RNA) where: Base-Base interactions energy: -270.996 where: short stacking energy: -108.658 Base-Backbone interact. energy: -0.301 local terms energy: -144.156713 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -666.487721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.487721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.585953 (E_RNA) where: Base-Base interactions energy: -446.786 where: short stacking energy: -196.382 Base-Backbone interact. energy: -0.125 local terms energy: -222.675083 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -631.177439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.177439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.087357 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -173.563 Base-Backbone interact. energy: 0.604 local terms energy: -213.658996 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -59.008 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -639.342209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.342209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.831993 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -190.895 Base-Backbone interact. energy: -0.720 local terms energy: -205.233980 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -616.174243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.174243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.507978 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -184.704 Base-Backbone interact. energy: -0.154 local terms energy: -194.080938 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: 2.334 (S_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: -593.373262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.373262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639546 (E_RNA) where: Base-Base interactions energy: -397.125 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.370 local terms energy: -198.144535 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -573.820828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.820828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.077447 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -175.126 Base-Backbone interact. energy: -0.477 local terms energy: -196.097264 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -60.690 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -549.467517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.467517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.239508 (E_RNA) where: Base-Base interactions energy: -375.032 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.159 local terms energy: -176.049171 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -525.994537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.994537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.664339 (E_RNA) where: Base-Base interactions energy: -357.080 where: short stacking energy: -149.772 Base-Backbone interact. energy: -1.131 local terms energy: -170.453397 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 2.670 (S_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: 344 Temperature: 1.300000 Total energy: -497.299346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.299346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.043651 (E_RNA) where: Base-Base interactions energy: -332.363 where: short stacking energy: -136.693 Base-Backbone interact. energy: -0.496 local terms energy: -168.184295 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 3.744 (S_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: 344 Temperature: 1.350000 Total energy: -438.077055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.077055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.915935 (E_RNA) where: Base-Base interactions energy: -287.969 where: short stacking energy: -109.719 Base-Backbone interact. energy: -0.111 local terms energy: -150.836334 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -658.308911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.308911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.208638 (E_RNA) where: Base-Base interactions energy: -454.715 where: short stacking energy: -204.129 Base-Backbone interact. energy: -0.624 local terms energy: -205.869538 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -63.852 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -644.212539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.212539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.418470 (E_RNA) where: Base-Base interactions energy: -433.760 where: short stacking energy: -204.218 Base-Backbone interact. energy: -0.250 local terms energy: -213.408755 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. 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: -617.999371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.999371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.757886 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -177.286 Base-Backbone interact. energy: -0.381 local terms energy: -197.184279 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -627.807434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.807434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.408953 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -199.175 Base-Backbone interact. energy: -0.691 local terms energy: -207.233131 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: 2.602 (S_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: 345 Temperature: 1.100000 Total energy: -581.600588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347756 (E_RNA) where: Base-Base interactions energy: -396.419 where: short stacking energy: -166.625 Base-Backbone interact. energy: 1.286 local terms energy: -188.215185 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -567.899301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.899301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.080391 (E_RNA) where: Base-Base interactions energy: -387.289 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.173 local terms energy: -181.618566 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 1.181 (S_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: 345 Temperature: 1.200000 Total energy: -574.263519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.263519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.321856 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.428 local terms energy: -196.471982 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -538.714616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.714616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.618117 (E_RNA) where: Base-Base interactions energy: -369.753 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.918 local terms energy: -169.947855 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 1.904 (S_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: 345 Temperature: 1.300000 Total energy: -494.364076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.364076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.193336 (E_RNA) where: Base-Base interactions energy: -321.667 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.754 local terms energy: -173.771899 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 1.829 (S_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: 345 Temperature: 1.350000 Total energy: -443.208999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.208999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.718515 (E_RNA) where: Base-Base interactions energy: -312.248 where: short stacking energy: -128.446 Base-Backbone interact. energy: -0.232 local terms energy: -132.238704 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -650.053350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.053350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.902430 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -189.038 Base-Backbone interact. energy: -0.899 local terms energy: -217.085182 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -65.878 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -644.065404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.065404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.215569 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -193.702 Base-Backbone interact. energy: -0.318 local terms energy: -208.699489 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -622.055311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.055311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.257074 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -182.708 Base-Backbone interact. energy: -0.787 local terms energy: -209.485692 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 2.202 (S_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: 346 Temperature: 1.050000 Total energy: -608.274263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.274263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.059606 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -177.405 Base-Backbone interact. energy: -0.283 local terms energy: -194.140620 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -55.897 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -581.450049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.450049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.757714 (E_RNA) where: Base-Base interactions energy: -393.694 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.393 local terms energy: -188.670045 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -590.478192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.478192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.814823 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -168.386 Base-Backbone interact. energy: 0.098 local terms energy: -202.358133 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: 1.337 (S_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: 346 Temperature: 1.200000 Total energy: -557.852763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.852763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.516753 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.438 local terms energy: -180.575852 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -54.856 Dist. restrs. and SS energy: 2.664 (S_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: 346 Temperature: 1.250000 Total energy: -515.596176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.596176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.179178 (E_RNA) where: Base-Base interactions energy: -356.332 where: short stacking energy: -158.078 Base-Backbone interact. energy: 3.169 local terms energy: -165.016039 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 2.583 (S_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: 346 Temperature: 1.300000 Total energy: -459.014859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.014859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.385797 (E_RNA) where: Base-Base interactions energy: -302.837 where: short stacking energy: -126.145 Base-Backbone interact. energy: -1.100 local terms energy: -157.448574 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 2.371 (S_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: 346 Temperature: 1.350000 Total energy: -460.583850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.583850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.817941 (E_RNA) where: Base-Base interactions energy: -301.281 where: short stacking energy: -123.557 Base-Backbone interact. energy: -1.093 local terms energy: -161.443695 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -657.316252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.316252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.977631 (E_RNA) where: Base-Base interactions energy: -450.025 where: short stacking energy: -195.815 Base-Backbone interact. energy: -0.132 local terms energy: -208.820794 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -638.073542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.073542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.718130 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -198.258 Base-Backbone interact. energy: -0.015 local terms energy: -202.450882 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -616.856601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.856601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.923415 (E_RNA) where: Base-Base interactions energy: -441.844 where: short stacking energy: -186.107 Base-Backbone interact. energy: 1.028 local terms energy: -178.107011 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -586.026286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.026286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666816 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -175.636 Base-Backbone interact. energy: -0.234 local terms energy: -203.629406 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -60.201 Dist. restrs. and SS energy: 1.641 (S_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: 347 Temperature: 1.100000 Total energy: -599.329609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.329609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.354218 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -179.052 Base-Backbone interact. energy: -0.934 local terms energy: -196.237637 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: 1.025 (S_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: 347 Temperature: 1.150000 Total energy: -570.669583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.669583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.231073 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.336 local terms energy: -183.664878 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -54.695 Dist. restrs. and SS energy: 1.561 (S_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: 347 Temperature: 1.200000 Total energy: -558.714193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.714193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.512141 (E_RNA) where: Base-Base interactions energy: -368.069 where: short stacking energy: -156.772 Base-Backbone interact. energy: 0.176 local terms energy: -193.618740 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -524.144341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.144341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.986924 (E_RNA) where: Base-Base interactions energy: -364.218 where: short stacking energy: -141.854 Base-Backbone interact. energy: -1.801 local terms energy: -158.968457 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -476.656172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.656172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.946054 (E_RNA) where: Base-Base interactions energy: -310.419 where: short stacking energy: -136.730 Base-Backbone interact. energy: -0.126 local terms energy: -170.401167 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 4.290 (S_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: 347 Temperature: 1.350000 Total energy: -427.068520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.068520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.912006 (E_RNA) where: Base-Base interactions energy: -291.978 where: short stacking energy: -119.853 Base-Backbone interact. energy: -0.599 local terms energy: -141.334569 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -654.460392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.460392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.597613 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -194.253 Base-Backbone interact. energy: -0.130 local terms energy: -213.806544 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -636.074541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.074541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.305114 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -192.297 Base-Backbone interact. energy: -0.635 local terms energy: -205.152854 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: 1.231 (S_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: 348 Temperature: 1.000000 Total energy: -607.659611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.659611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.082915 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -187.441 Base-Backbone interact. energy: 0.474 local terms energy: -198.944403 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -606.042884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.042884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.454778 (E_RNA) where: Base-Base interactions energy: -403.016 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.832 local terms energy: -204.606821 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -63.641 Dist. restrs. and SS energy: 2.412 (S_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: 348 Temperature: 1.100000 Total energy: -589.751300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649961 (E_RNA) where: Base-Base interactions energy: -400.575 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.127 local terms energy: -190.947937 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 1.899 (S_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: -544.249059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.249059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.143288 (E_RNA) where: Base-Base interactions energy: -358.436 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.382 local terms energy: -188.325614 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 2.894 (S_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: 348 Temperature: 1.200000 Total energy: -558.783067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.783067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944017 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.401 local terms energy: -182.625122 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -511.928699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.928699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.613939 (E_RNA) where: Base-Base interactions energy: -344.649 where: short stacking energy: -143.829 Base-Backbone interact. energy: -0.574 local terms energy: -168.390863 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -515.777026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.777026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.751225 (E_RNA) where: Base-Base interactions energy: -344.326 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.928 local terms energy: -171.496238 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.974 (S_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: 348 Temperature: 1.350000 Total energy: -458.866742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.866742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.979364 (E_RNA) where: Base-Base interactions energy: -325.456 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.564 local terms energy: -134.959034 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -659.723154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.723154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.783870 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -201.368 Base-Backbone interact. energy: 0.081 local terms energy: -221.608794 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -64.411 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -635.811803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.811803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.791745 (E_RNA) where: Base-Base interactions energy: -441.982 where: short stacking energy: -191.386 Base-Backbone interact. energy: 0.787 local terms energy: -196.597212 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -56.946 Dist. restrs. and SS energy: 1.980 (S_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: 349 Temperature: 1.000000 Total energy: -610.840922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.840922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.066137 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -178.888 Base-Backbone interact. energy: 0.060 local terms energy: -196.283883 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -610.525317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.525317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.028346 (E_RNA) where: Base-Base interactions energy: -403.887 where: short stacking energy: -177.278 Base-Backbone interact. energy: -1.141 local terms energy: -207.000550 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: 1.503 (S_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: 349 Temperature: 1.100000 Total energy: -592.561985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.561985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.374368 (E_RNA) where: Base-Base interactions energy: -394.999 where: short stacking energy: -159.198 Base-Backbone interact. energy: -1.154 local terms energy: -198.221553 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: 1.812 (S_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: 349 Temperature: 1.150000 Total energy: -556.943975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.943975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.816416 (E_RNA) where: Base-Base interactions energy: -374.863 where: short stacking energy: -163.663 Base-Backbone interact. energy: 0.880 local terms energy: -184.833448 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -515.168882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.168882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.845376 (E_RNA) where: Base-Base interactions energy: -354.201 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.235 local terms energy: -161.408892 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.676 (S_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: 349 Temperature: 1.250000 Total energy: -542.029116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.029116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.758891 (E_RNA) where: Base-Base interactions energy: -369.687 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.127 local terms energy: -174.945139 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 2.730 (S_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: 349 Temperature: 1.300000 Total energy: -498.361085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.361085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.235436 (E_RNA) where: Base-Base interactions energy: -336.288 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.623 local terms energy: -162.323692 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.874 (S_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: 349 Temperature: 1.350000 Total energy: -448.180681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.180681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.140618 (E_RNA) where: Base-Base interactions energy: -292.158 where: short stacking energy: -125.188 Base-Backbone interact. energy: -1.240 local terms energy: -155.742849 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -650.515957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.515957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.389598 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -189.051 Base-Backbone interact. energy: -1.229 local terms energy: -213.727736 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -638.204158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.204158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.613937 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -188.927 Base-Backbone interact. energy: 0.103 local terms energy: -204.439370 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -61.832 Dist. restrs. and SS energy: 2.410 (S_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: 350 Temperature: 1.000000 Total energy: -622.396019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.396019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.859820 (E_RNA) where: Base-Base interactions energy: -426.138 where: short stacking energy: -187.283 Base-Backbone interact. energy: -0.292 local terms energy: -198.429656 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -624.244122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.244122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.521818 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -188.472 Base-Backbone interact. energy: -0.131 local terms energy: -197.451592 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -58.408 Dist. restrs. and SS energy: 2.278 (S_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: 350 Temperature: 1.100000 Total energy: -572.249203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.249203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869608 (E_RNA) where: Base-Base interactions energy: -386.687 where: short stacking energy: -170.795 Base-Backbone interact. energy: 0.711 local terms energy: -190.893752 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 4.620 (S_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: 350 Temperature: 1.150000 Total energy: -554.663610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.838645 (E_RNA) where: Base-Base interactions energy: -386.406 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.869 local terms energy: -170.563566 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 3.175 (S_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: 350 Temperature: 1.200000 Total energy: -560.222846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.222846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.417356 (E_RNA) where: Base-Base interactions energy: -384.091 where: short stacking energy: -177.508 Base-Backbone interact. energy: 2.302 local terms energy: -180.628262 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -505.653541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.653541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.701209 (E_RNA) where: Base-Base interactions energy: -338.044 where: short stacking energy: -146.413 Base-Backbone interact. energy: 0.584 local terms energy: -169.240558 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 1.048 (S_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: 350 Temperature: 1.300000 Total energy: -495.705554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.705554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.149397 (E_RNA) where: Base-Base interactions energy: -338.227 where: short stacking energy: -138.221 Base-Backbone interact. energy: 0.196 local terms energy: -159.117971 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 1.444 (S_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: 350 Temperature: 1.350000 Total energy: -474.133158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.133158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.440889 (E_RNA) where: Base-Base interactions energy: -310.499 where: short stacking energy: -120.765 Base-Backbone interact. energy: -1.030 local terms energy: -163.911723 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -662.320040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.320040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.505333 (E_RNA) where: Base-Base interactions energy: -456.958 where: short stacking energy: -201.865 Base-Backbone interact. energy: -1.085 local terms energy: -206.462846 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -632.461003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.461003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.890093 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -188.713 Base-Backbone interact. energy: -0.848 local terms energy: -205.540819 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 1.429 (S_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: 351 Temperature: 1.000000 Total energy: -611.629642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.629642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.736250 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -180.509 Base-Backbone interact. energy: -0.092 local terms energy: -201.076638 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -621.387490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.387490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.794323 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -191.524 Base-Backbone interact. energy: -0.080 local terms energy: -192.180587 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -580.164359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.737492 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.324 local terms energy: -175.955800 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -562.693575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.693575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.807587 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -176.258 Base-Backbone interact. energy: -0.639 local terms energy: -176.157825 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -558.658571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.658571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650989 (E_RNA) where: Base-Base interactions energy: -380.023 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.256 local terms energy: -180.371880 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 1.992 (S_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: 351 Temperature: 1.250000 Total energy: -505.878275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.878275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.046801 (E_RNA) where: Base-Base interactions energy: -334.683 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.689 local terms energy: -171.675355 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 1.169 (S_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: 351 Temperature: 1.300000 Total energy: -521.600933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.600933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.457623 (E_RNA) where: Base-Base interactions energy: -354.283 where: short stacking energy: -154.290 Base-Backbone interact. energy: 1.815 local terms energy: -170.989509 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 1.857 (S_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: 351 Temperature: 1.350000 Total energy: -417.685985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.685985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.246595 (E_RNA) where: Base-Base interactions energy: -297.149 where: short stacking energy: -122.570 Base-Backbone interact. energy: 0.605 local terms energy: -126.702882 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -652.998478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.998478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.183007 (E_RNA) where: Base-Base interactions energy: -446.320 where: short stacking energy: -197.804 Base-Backbone interact. energy: 0.760 local terms energy: -209.623481 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -61.541 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -633.392214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.392214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.232683 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -184.097 Base-Backbone interact. energy: -0.687 local terms energy: -211.822214 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -61.725 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -612.111214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.111214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.011093 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -177.838 Base-Backbone interact. energy: -0.501 local terms energy: -189.491397 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -596.447138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.447138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.643369 (E_RNA) where: Base-Base interactions energy: -403.410 where: short stacking energy: -182.476 Base-Backbone interact. energy: -0.661 local terms energy: -194.571863 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -570.547877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.547877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807021 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -159.762 Base-Backbone interact. energy: 0.687 local terms energy: -179.568430 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -575.010606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.010606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.613210 (E_RNA) where: Base-Base interactions energy: -388.333 where: short stacking energy: -162.846 Base-Backbone interact. energy: 1.448 local terms energy: -189.728759 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 1.603 (S_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: 352 Temperature: 1.200000 Total energy: -549.168398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.168398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.808103 (E_RNA) where: Base-Base interactions energy: -382.927 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.265 local terms energy: -168.616191 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 2.640 (S_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: 352 Temperature: 1.250000 Total energy: -505.790645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.790645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.429436 (E_RNA) where: Base-Base interactions energy: -343.533 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.261 local terms energy: -162.634926 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.639 (S_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: 352 Temperature: 1.300000 Total energy: -522.361528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.361528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.839400 (E_RNA) where: Base-Base interactions energy: -360.081 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.042 local terms energy: -165.716590 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 3.478 (S_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: 352 Temperature: 1.350000 Total energy: -386.086328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.086328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.757086 (E_RNA) where: Base-Base interactions energy: -246.794 where: short stacking energy: -115.742 Base-Backbone interact. energy: 0.875 local terms energy: -146.837820 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -644.304664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.304664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.505167 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -193.381 Base-Backbone interact. energy: 0.399 local terms energy: -212.439274 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -629.658463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.658463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.418684 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -203.359 Base-Backbone interact. energy: 0.547 local terms energy: -202.588482 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -625.741844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.741844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.372073 (E_RNA) where: Base-Base interactions energy: -425.787 where: short stacking energy: -183.370 Base-Backbone interact. energy: -0.058 local terms energy: -201.526890 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -595.222216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.574426 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.748 local terms energy: -193.489097 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -560.540544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.540544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.367402 (E_RNA) where: Base-Base interactions energy: -364.046 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.373 local terms energy: -198.947900 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 2.827 (S_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: 353 Temperature: 1.150000 Total energy: -548.053315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.053315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.434612 (E_RNA) where: Base-Base interactions energy: -367.649 where: short stacking energy: -151.895 Base-Backbone interact. energy: 0.332 local terms energy: -184.116955 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -55.915 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -551.406611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.406611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.322756 (E_RNA) where: Base-Base interactions energy: -374.873 where: short stacking energy: -155.704 Base-Backbone interact. energy: 0.237 local terms energy: -177.686462 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.916 (S_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: -539.373259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.373259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.847278 (E_RNA) where: Base-Base interactions energy: -358.225 where: short stacking energy: -160.392 Base-Backbone interact. energy: 1.234 local terms energy: -184.856292 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -507.707256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.707256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.368481 (E_RNA) where: Base-Base interactions energy: -347.309 where: short stacking energy: -153.522 Base-Backbone interact. energy: 0.967 local terms energy: -162.026778 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.661 (S_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: 353 Temperature: 1.350000 Total energy: -433.687376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.687376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.839266 (E_RNA) where: Base-Base interactions energy: -297.247 where: short stacking energy: -121.944 Base-Backbone interact. energy: -0.784 local terms energy: -137.808028 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -647.260464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.260464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.220519 (E_RNA) where: Base-Base interactions energy: -435.051 where: short stacking energy: -191.682 Base-Backbone interact. energy: -0.880 local terms energy: -213.290030 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -62.461 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -634.997469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.997469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.631289 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -190.492 Base-Backbone interact. energy: 0.902 local terms energy: -209.954254 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -61.830 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -611.498844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.498844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.246854 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -180.659 Base-Backbone interact. energy: -0.440 local terms energy: -206.804963 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -604.718175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.718175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.833131 (E_RNA) where: Base-Base interactions energy: -415.571 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.696 local terms energy: -190.566015 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -569.380862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.380862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.202862 (E_RNA) where: Base-Base interactions energy: -385.931 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.260 local terms energy: -185.012180 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 1.822 (S_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: 354 Temperature: 1.150000 Total energy: -584.009932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.009932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.982802 (E_RNA) where: Base-Base interactions energy: -395.802 where: short stacking energy: -182.665 Base-Backbone interact. energy: 0.351 local terms energy: -190.532168 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -543.734299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.734299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.089413 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -151.723 Base-Backbone interact. energy: 0.482 local terms energy: -172.691095 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -526.436712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.436712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.605364 (E_RNA) where: Base-Base interactions energy: -367.674 where: short stacking energy: -164.352 Base-Backbone interact. energy: 0.013 local terms energy: -160.944249 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -483.800939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.800939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.171959 (E_RNA) where: Base-Base interactions energy: -315.248 where: short stacking energy: -136.425 Base-Backbone interact. energy: 0.575 local terms energy: -170.498672 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 1.371 (S_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: 354 Temperature: 1.350000 Total energy: -416.913439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.913439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.417922 (E_RNA) where: Base-Base interactions energy: -281.397 where: short stacking energy: -103.406 Base-Backbone interact. energy: 0.036 local terms energy: -136.057112 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -643.233210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.233210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.977970 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -195.530 Base-Backbone interact. energy: 0.200 local terms energy: -203.434843 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -57.363 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. 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: -637.837231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.837231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.666665 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -199.245 Base-Backbone interact. energy: -0.735 local terms energy: -210.101913 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -642.364017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.364017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.980554 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -184.684 Base-Backbone interact. energy: -1.575 local terms energy: -218.474100 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -62.221 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -599.800137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.800137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.310569 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -189.579 Base-Backbone interact. energy: -0.737 local terms energy: -203.550036 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -64.144 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -602.193521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.239866 (E_RNA) where: Base-Base interactions energy: -412.222 where: short stacking energy: -187.942 Base-Backbone interact. energy: -0.009 local terms energy: -192.009486 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: 2.046 (S_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: 355 Temperature: 1.150000 Total energy: -580.364908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723387 (E_RNA) where: Base-Base interactions energy: -387.645 where: short stacking energy: -173.403 Base-Backbone interact. energy: 0.424 local terms energy: -195.502534 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -551.066682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.066682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.615605 (E_RNA) where: Base-Base interactions energy: -378.164 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.947 local terms energy: -175.504457 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -555.389048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.389048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.663935 (E_RNA) where: Base-Base interactions energy: -377.281 where: short stacking energy: -162.738 Base-Backbone interact. energy: 0.287 local terms energy: -178.669375 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -426.908175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.908175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.195009 (E_RNA) where: Base-Base interactions energy: -283.674 where: short stacking energy: -109.432 Base-Backbone interact. energy: -0.804 local terms energy: -143.716516 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 1.287 (S_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: 355 Temperature: 1.350000 Total energy: -398.223888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.223888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.670065 (E_RNA) where: Base-Base interactions energy: -285.468 where: short stacking energy: -121.616 Base-Backbone interact. energy: -0.083 local terms energy: -116.119216 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -625.234123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.234123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.401926 (E_RNA) where: Base-Base interactions energy: -419.133 where: short stacking energy: -182.159 Base-Backbone interact. energy: -0.659 local terms energy: -207.609993 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -631.781242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.781242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.916774 (E_RNA) where: Base-Base interactions energy: -423.208 where: short stacking energy: -187.273 Base-Backbone interact. energy: 0.646 local terms energy: -210.355120 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -55.559 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -625.924512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.924512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.480936 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -185.743 Base-Backbone interact. energy: -0.007 local terms energy: -211.347693 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -61.993 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -611.962257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.962257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.775769 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -184.391 Base-Backbone interact. energy: -0.193 local terms energy: -201.654430 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -58.284 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -601.162854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.569019 (E_RNA) where: Base-Base interactions energy: -399.886 where: short stacking energy: -172.692 Base-Backbone interact. energy: 0.573 local terms energy: -202.256504 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -53.789 Dist. restrs. and SS energy: 0.406 (S_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: 356 Temperature: 1.150000 Total energy: -575.800630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365454 (E_RNA) where: Base-Base interactions energy: -395.042 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.539 local terms energy: -182.784479 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -542.326039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.326039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.107653 (E_RNA) where: Base-Base interactions energy: -375.253 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.240 local terms energy: -169.614685 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -528.731658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.731658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.614314 (E_RNA) where: Base-Base interactions energy: -358.383 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.846 local terms energy: -172.386058 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 2.883 (S_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: 356 Temperature: 1.300000 Total energy: -399.346553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.346553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.440441 (E_RNA) where: Base-Base interactions energy: -262.108 where: short stacking energy: -103.058 Base-Backbone interact. energy: 0.648 local terms energy: -141.980400 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -430.396422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.396422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.253839 (E_RNA) where: Base-Base interactions energy: -286.028 where: short stacking energy: -121.933 Base-Backbone interact. energy: 0.120 local terms energy: -146.345966 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -652.673038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.673038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.476375 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -195.309 Base-Backbone interact. energy: 0.876 local terms energy: -213.308507 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -644.713571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.713571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.063190 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -179.591 Base-Backbone interact. energy: -0.581 local terms energy: -218.326349 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -57.997 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. 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: -607.859187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.859187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.914734 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -186.933 Base-Backbone interact. energy: -0.532 local terms energy: -202.321389 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -602.557874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.557874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.258052 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -190.570 Base-Backbone interact. energy: 1.112 local terms energy: -186.777609 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -581.272396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.272396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763360 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.190 local terms energy: -196.476737 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -55.472 Dist. restrs. and SS energy: 1.491 (S_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: 357 Temperature: 1.150000 Total energy: -574.975748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.767165 (E_RNA) where: Base-Base interactions energy: -394.219 where: short stacking energy: -172.872 Base-Backbone interact. energy: -0.782 local terms energy: -181.766580 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -573.237376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.292425 (E_RNA) where: Base-Base interactions energy: -383.843 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.018 local terms energy: -190.431277 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -541.291830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.291830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.650462 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.347 local terms energy: -168.156640 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -423.887581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.887581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.940908 (E_RNA) where: Base-Base interactions energy: -280.951 where: short stacking energy: -121.014 Base-Backbone interact. energy: -0.267 local terms energy: -146.723562 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -398.394753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.394753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.604443 (E_RNA) where: Base-Base interactions energy: -271.052 where: short stacking energy: -111.328 Base-Backbone interact. energy: -2.639 local terms energy: -134.913663 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -659.371276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.371276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.576166 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -199.055 Base-Backbone interact. energy: -0.507 local terms energy: -219.012046 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. 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: -622.578367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.578367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.285050 (E_RNA) where: Base-Base interactions energy: -427.448 where: short stacking energy: -186.333 Base-Backbone interact. energy: -0.692 local terms energy: -197.144459 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -59.988 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. 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: -608.264801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.264801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.145971 (E_RNA) where: Base-Base interactions energy: -421.710 where: short stacking energy: -188.285 Base-Backbone interact. energy: 0.162 local terms energy: -188.597387 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -56.776 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -578.543067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.543067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.809965 (E_RNA) where: Base-Base interactions energy: -385.602 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.374 local terms energy: -194.834377 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -590.454222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.454222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.637826 (E_RNA) where: Base-Base interactions energy: -381.640 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.150 local terms energy: -210.848422 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 2.184 (S_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: 358 Temperature: 1.150000 Total energy: -562.772079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.445895 (E_RNA) where: Base-Base interactions energy: -383.164 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.549 local terms energy: -180.732310 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -579.440247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.440247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092600 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -192.417 Base-Backbone interact. energy: -0.059 local terms energy: -175.156134 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -520.074921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.074921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.782648 (E_RNA) where: Base-Base interactions energy: -361.507 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.572 local terms energy: -159.704007 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -494.869917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.869917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.464330 (E_RNA) where: Base-Base interactions energy: -328.010 where: short stacking energy: -133.348 Base-Backbone interact. energy: -0.677 local terms energy: -166.776993 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.594 (S_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: 358 Temperature: 1.350000 Total energy: -444.190788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.190788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.678613 (E_RNA) where: Base-Base interactions energy: -295.191 where: short stacking energy: -113.288 Base-Backbone interact. energy: 2.269 local terms energy: -151.756841 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -648.553826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.553826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.878773 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -206.695 Base-Backbone interact. energy: -0.083 local terms energy: -212.810637 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. 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: -619.318416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.318416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.099794 (E_RNA) where: Base-Base interactions energy: -417.503 where: short stacking energy: -180.260 Base-Backbone interact. energy: -0.826 local terms energy: -202.771068 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. 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: -600.004088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895966 (E_RNA) where: Base-Base interactions energy: -396.649 where: short stacking energy: -175.730 Base-Backbone interact. energy: 0.437 local terms energy: -205.684370 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -54.565 Dist. restrs. and SS energy: 1.892 (S_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: 359 Temperature: 1.050000 Total energy: -582.406585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.319555 (E_RNA) where: Base-Base interactions energy: -398.135 where: short stacking energy: -175.370 Base-Backbone interact. energy: -0.101 local terms energy: -187.083325 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -602.745442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.745442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.191052 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -176.398 Base-Backbone interact. energy: -0.802 local terms energy: -188.144368 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -54.749 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -590.047452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.047452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.257995 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -169.560 Base-Backbone interact. energy: 0.087 local terms energy: -192.882777 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -61.147 Dist. restrs. and SS energy: 2.211 (S_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: 359 Temperature: 1.200000 Total energy: -546.693925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.693925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.163340 (E_RNA) where: Base-Base interactions energy: -362.571 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.371 local terms energy: -186.221340 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 2.469 (S_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: 359 Temperature: 1.250000 Total energy: -522.873750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.873750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.493607 (E_RNA) where: Base-Base interactions energy: -355.545 where: short stacking energy: -148.601 Base-Backbone interact. energy: -0.550 local terms energy: -167.398457 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -539.330815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.330815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.807835 (E_RNA) where: Base-Base interactions energy: -369.702 where: short stacking energy: -162.260 Base-Backbone interact. energy: 0.628 local terms energy: -172.734072 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 2.477 (S_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: 359 Temperature: 1.350000 Total energy: -444.644323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.644323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.737184 (E_RNA) where: Base-Base interactions energy: -293.471 where: short stacking energy: -126.982 Base-Backbone interact. energy: -0.211 local terms energy: -156.054479 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -636.580622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.580622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.964723 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -207.993 Base-Backbone interact. energy: -0.028 local terms energy: -200.641470 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -647.642783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.642783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.985877 (E_RNA) where: Base-Base interactions energy: -447.187 where: short stacking energy: -192.871 Base-Backbone interact. energy: -0.453 local terms energy: -201.345785 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. 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: -584.154346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.154346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.810619 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.886 local terms energy: -190.120121 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 1.656 (S_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: 360 Temperature: 1.050000 Total energy: -576.056847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.056847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559726 (E_RNA) where: Base-Base interactions energy: -405.271 where: short stacking energy: -171.499 Base-Backbone interact. energy: 1.490 local terms energy: -173.779085 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -590.979986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.106695 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -191.377 Base-Backbone interact. energy: 0.098 local terms energy: -194.439428 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -556.326015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.326015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.771892 (E_RNA) where: Base-Base interactions energy: -377.115 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.520 local terms energy: -181.137655 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 2.446 (S_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: 360 Temperature: 1.200000 Total energy: -538.456155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.456155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.824496 (E_RNA) where: Base-Base interactions energy: -372.126 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.230 local terms energy: -169.468531 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 3.368 (S_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: 360 Temperature: 1.250000 Total energy: -526.589921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.589921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.116093 (E_RNA) where: Base-Base interactions energy: -362.619 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.142 local terms energy: -164.355540 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.526 (S_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: 360 Temperature: 1.300000 Total energy: -526.312913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.312913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.926807 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -161.209 Base-Backbone interact. energy: 0.777 local terms energy: -160.358828 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 3.614 (S_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: 360 Temperature: 1.350000 Total energy: -456.045285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.045285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.755633 (E_RNA) where: Base-Base interactions energy: -286.143 where: short stacking energy: -126.793 Base-Backbone interact. energy: 0.698 local terms energy: -174.310113 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -646.605342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.605342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.630306 (E_RNA) where: Base-Base interactions energy: -443.013 where: short stacking energy: -189.862 Base-Backbone interact. energy: -0.323 local terms energy: -204.294656 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -60.909 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -631.788585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.788585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.592983 (E_RNA) where: Base-Base interactions energy: -429.568 where: short stacking energy: -187.533 Base-Backbone interact. energy: -0.151 local terms energy: -203.873639 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. 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: -614.354334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.354334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.821230 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -182.516 Base-Backbone interact. energy: -0.848 local terms energy: -189.939604 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -603.445681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.648377 (E_RNA) where: Base-Base interactions energy: -412.671 where: short stacking energy: -182.253 Base-Backbone interact. energy: -1.247 local terms energy: -191.731188 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -57.345 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -560.930709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.930709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.698853 (E_RNA) where: Base-Base interactions energy: -391.070 where: short stacking energy: -174.586 Base-Backbone interact. energy: -0.497 local terms energy: -172.131629 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -584.652686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.652686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.801817 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -180.188 Base-Backbone interact. energy: 1.769 local terms energy: -178.394374 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -54.367 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -550.019901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.958563 (E_RNA) where: Base-Base interactions energy: -365.140 where: short stacking energy: -162.357 Base-Backbone interact. energy: -1.102 local terms energy: -186.716565 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -538.186592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.186592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.949352 (E_RNA) where: Base-Base interactions energy: -359.982 where: short stacking energy: -154.428 Base-Backbone interact. energy: 0.719 local terms energy: -179.686298 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -487.646239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.646239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.593470 (E_RNA) where: Base-Base interactions energy: -327.146 where: short stacking energy: -141.712 Base-Backbone interact. energy: 1.096 local terms energy: -162.542899 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.947 (S_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: 361 Temperature: 1.350000 Total energy: -422.673570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.673570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.421399 (E_RNA) where: Base-Base interactions energy: -279.295 where: short stacking energy: -112.325 Base-Backbone interact. energy: 1.245 local terms energy: -146.371228 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -638.471778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.471778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.099515 (E_RNA) where: Base-Base interactions energy: -440.536 where: short stacking energy: -188.093 Base-Backbone interact. energy: -0.200 local terms energy: -199.363603 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -54.047 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. 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: -642.206640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.206640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.002437 (E_RNA) where: Base-Base interactions energy: -451.435 where: short stacking energy: -208.722 Base-Backbone interact. energy: -0.727 local terms energy: -192.840737 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -622.490425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.490425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.312309 (E_RNA) where: Base-Base interactions energy: -418.330 where: short stacking energy: -189.792 Base-Backbone interact. energy: -0.162 local terms energy: -205.821060 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -599.927524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.927524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.732298 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -178.020 Base-Backbone interact. energy: -0.270 local terms energy: -188.484555 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -586.134873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.134873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.777645 (E_RNA) where: Base-Base interactions energy: -387.337 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.295 local terms energy: -200.146509 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 1.643 (S_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: 362 Temperature: 1.150000 Total energy: -570.404393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.404393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973184 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.185 local terms energy: -181.472697 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -551.191783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.191783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029721 (E_RNA) where: Base-Base interactions energy: -361.229 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.368 local terms energy: -191.432418 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 1.838 (S_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: -559.520248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.111466 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -175.936 Base-Backbone interact. energy: -1.117 local terms energy: -181.703096 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -443.402599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.402599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.588031 (E_RNA) where: Base-Base interactions energy: -301.744 where: short stacking energy: -118.208 Base-Backbone interact. energy: -1.738 local terms energy: -142.106069 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -509.401106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.401106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.894062 (E_RNA) where: Base-Base interactions energy: -342.681 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.099 local terms energy: -171.114135 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -655.496033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.496033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.500062 (E_RNA) where: Base-Base interactions energy: -444.023 where: short stacking energy: -199.055 Base-Backbone interact. energy: -1.013 local terms energy: -212.464198 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -62.673 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -641.041582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.041582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.165673 (E_RNA) where: Base-Base interactions energy: -444.932 where: short stacking energy: -193.608 Base-Backbone interact. energy: -0.542 local terms energy: -197.691774 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -628.425570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.425570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.289362 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -184.372 Base-Backbone interact. energy: -0.897 local terms energy: -209.641797 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -63.285 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -585.798690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.798690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137882 (E_RNA) where: Base-Base interactions energy: -396.494 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.055 local terms energy: -191.588219 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -591.479074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.479074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.202709 (E_RNA) where: Base-Base interactions energy: -398.828 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.104 local terms energy: -195.270197 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 2.724 (S_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: 363 Temperature: 1.150000 Total energy: -561.709762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.709762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.483829 (E_RNA) where: Base-Base interactions energy: -376.194 where: short stacking energy: -169.075 Base-Backbone interact. energy: -1.145 local terms energy: -187.145264 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -55.673 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -568.078086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.078086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825584 (E_RNA) where: Base-Base interactions energy: -388.281 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.161 local terms energy: -181.383934 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 1.747 (S_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: -541.828853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.828853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.573256 (E_RNA) where: Base-Base interactions energy: -388.104 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.818 local terms energy: -154.651577 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -452.826487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.826487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.074598 (E_RNA) where: Base-Base interactions energy: -320.349 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.783 local terms energy: -135.942937 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -486.856419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.856419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.825974 (E_RNA) where: Base-Base interactions energy: -330.853 where: short stacking energy: -152.585 Base-Backbone interact. energy: 1.897 local terms energy: -161.869599 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -657.939199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.939199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.904143 (E_RNA) where: Base-Base interactions energy: -447.816 where: short stacking energy: -198.634 Base-Backbone interact. energy: -0.019 local terms energy: -212.068952 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -62.770 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -624.609371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.609371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.259436 (E_RNA) where: Base-Base interactions energy: -439.036 where: short stacking energy: -192.596 Base-Backbone interact. energy: -0.941 local terms energy: -186.281750 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -54.634 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -608.825232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.825232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.447921 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.814 local terms energy: -200.515040 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -56.683 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -592.188645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.188645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733075 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -185.369 Base-Backbone interact. energy: 2.546 local terms energy: -202.917708 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -578.262910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.262910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541898 (E_RNA) where: Base-Base interactions energy: -383.155 where: short stacking energy: -169.364 Base-Backbone interact. energy: 0.521 local terms energy: -197.907689 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 2.279 (S_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: 364 Temperature: 1.150000 Total energy: -582.273658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.273658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862347 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -184.094 Base-Backbone interact. energy: -0.151 local terms energy: -178.026065 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -552.881857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.881857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.349766 (E_RNA) where: Base-Base interactions energy: -374.824 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.257 local terms energy: -180.269033 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -544.409560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.389057 (E_RNA) where: Base-Base interactions energy: -366.757 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.383 local terms energy: -179.249509 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -458.261154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.261154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.263800 (E_RNA) where: Base-Base interactions energy: -291.678 where: short stacking energy: -124.054 Base-Backbone interact. energy: -0.269 local terms energy: -170.316872 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -460.712417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.712417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.712436 (E_RNA) where: Base-Base interactions energy: -313.824 where: short stacking energy: -131.951 Base-Backbone interact. energy: -0.647 local terms energy: -148.240976 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -655.755068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.755068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.934571 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -192.325 Base-Backbone interact. energy: -0.439 local terms energy: -219.885282 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -639.668073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.668073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.961929 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -191.422 Base-Backbone interact. energy: -1.108 local terms energy: -205.577405 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -605.355435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.355435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.772234 (E_RNA) where: Base-Base interactions energy: -401.241 where: short stacking energy: -179.649 Base-Backbone interact. energy: -0.276 local terms energy: -205.255376 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -627.691948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.691948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.082582 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -192.062 Base-Backbone interact. energy: -0.051 local terms energy: -204.450038 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -59.523 Dist. restrs. and SS energy: 1.391 (S_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: 365 Temperature: 1.100000 Total energy: -576.825971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.713570 (E_RNA) where: Base-Base interactions energy: -386.024 where: short stacking energy: -166.990 Base-Backbone interact. energy: 0.741 local terms energy: -193.430976 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -573.446123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.762247 (E_RNA) where: Base-Base interactions energy: -386.903 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.267 local terms energy: -188.592297 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 2.316 (S_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: 365 Temperature: 1.200000 Total energy: -553.393102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.393102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.970340 (E_RNA) where: Base-Base interactions energy: -374.236 where: short stacking energy: -157.386 Base-Backbone interact. energy: 0.515 local terms energy: -180.249167 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -520.654910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.654910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.639120 (E_RNA) where: Base-Base interactions energy: -355.532 where: short stacking energy: -146.551 Base-Backbone interact. energy: 2.253 local terms energy: -170.359667 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -497.693386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.693386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.849505 (E_RNA) where: Base-Base interactions energy: -349.875 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.157 local terms energy: -148.817198 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -511.088758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.088758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.035179 (E_RNA) where: Base-Base interactions energy: -333.743 where: short stacking energy: -147.580 Base-Backbone interact. energy: 5.404 local terms energy: -184.695999 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -653.705284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.705284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.663291 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -199.265 Base-Backbone interact. energy: -0.381 local terms energy: -220.649591 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -656.633434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.633434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.365791 (E_RNA) where: Base-Base interactions energy: -450.727 where: short stacking energy: -198.908 Base-Backbone interact. energy: -0.501 local terms energy: -207.137063 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -61.335 Dist. restrs. and SS energy: 1.732 (S_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: 366 Temperature: 1.000000 Total energy: -603.965336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.136163 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -184.854 Base-Backbone interact. energy: 0.891 local terms energy: -193.951266 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -612.889865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.889865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.499549 (E_RNA) where: Base-Base interactions energy: -423.009 where: short stacking energy: -182.272 Base-Backbone interact. energy: -0.735 local terms energy: -190.755741 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 1.610 (S_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: 366 Temperature: 1.100000 Total energy: -578.588884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.234382 (E_RNA) where: Base-Base interactions energy: -390.261 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.897 local terms energy: -190.076347 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -573.713323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.713323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.068052 (E_RNA) where: Base-Base interactions energy: -388.126 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.196 local terms energy: -186.745186 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: 1.355 (S_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: 366 Temperature: 1.200000 Total energy: -547.359312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.359312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.616545 (E_RNA) where: Base-Base interactions energy: -372.549 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.415 local terms energy: -176.652023 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -531.400787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.400787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.234177 (E_RNA) where: Base-Base interactions energy: -363.149 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.325 local terms energy: -169.760023 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -537.720529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.720529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.126279 (E_RNA) where: Base-Base interactions energy: -356.198 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.533 local terms energy: -185.395135 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 4.406 (S_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: 366 Temperature: 1.350000 Total energy: -475.190234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.190234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.255098 (E_RNA) where: Base-Base interactions energy: -329.073 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.910 local terms energy: -145.271932 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -663.200570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.200570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.762710 (E_RNA) where: Base-Base interactions energy: -440.651 where: short stacking energy: -193.617 Base-Backbone interact. energy: -0.070 local terms energy: -225.041734 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -640.526184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.526184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.635522 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -202.728 Base-Backbone interact. energy: -0.266 local terms energy: -209.493025 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: 2.109 (S_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: 367 Temperature: 1.000000 Total energy: -625.141219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.141219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.214234 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -195.668 Base-Backbone interact. energy: -0.162 local terms energy: -205.200038 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -58.265 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -610.340730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.340730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.626594 (E_RNA) where: Base-Base interactions energy: -402.067 where: short stacking energy: -187.019 Base-Backbone interact. energy: 0.039 local terms energy: -210.597794 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -62.381 Dist. restrs. and SS energy: 2.286 (S_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: 367 Temperature: 1.100000 Total energy: -590.898378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.898378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044300 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -169.409 Base-Backbone interact. energy: 2.308 local terms energy: -198.698232 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -581.641624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.641624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.243144 (E_RNA) where: Base-Base interactions energy: -396.497 where: short stacking energy: -180.707 Base-Backbone interact. energy: -0.575 local terms energy: -186.171541 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -541.642629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.642629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.222833 (E_RNA) where: Base-Base interactions energy: -379.003 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.237 local terms energy: -165.982746 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 3.580 (S_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: 367 Temperature: 1.250000 Total energy: -522.138032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.138032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.473034 (E_RNA) where: Base-Base interactions energy: -348.207 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.110 local terms energy: -179.156230 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -525.910442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.910442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.747707 (E_RNA) where: Base-Base interactions energy: -351.408 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.401 local terms energy: -176.938665 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 2.837 (S_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: 367 Temperature: 1.350000 Total energy: -444.449195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.449195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.570233 (E_RNA) where: Base-Base interactions energy: -287.501 where: short stacking energy: -122.410 Base-Backbone interact. energy: 0.667 local terms energy: -158.735935 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -633.238037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.238037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.244046 (E_RNA) where: Base-Base interactions energy: -426.280 where: short stacking energy: -186.814 Base-Backbone interact. energy: -1.159 local terms energy: -207.804734 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -62.087 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -641.725190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.725190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.151582 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -191.404 Base-Backbone interact. energy: -0.313 local terms energy: -205.698013 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -60.886 Dist. restrs. and SS energy: 0.426 (S_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: 368 Temperature: 1.000000 Total energy: -623.303937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.303937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.391327 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -176.517 Base-Backbone interact. energy: -0.424 local terms energy: -216.596059 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -57.175 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -607.348071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.348071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.815028 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -180.089 Base-Backbone interact. energy: -0.313 local terms energy: -193.583336 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 1.467 (S_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: 368 Temperature: 1.100000 Total energy: -584.198470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210776 (E_RNA) where: Base-Base interactions energy: -394.644 where: short stacking energy: -182.039 Base-Backbone interact. energy: -0.243 local terms energy: -191.323721 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -567.439474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602693 (E_RNA) where: Base-Base interactions energy: -392.921 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.072 local terms energy: -176.608875 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -563.900551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.900551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.263166 (E_RNA) where: Base-Base interactions energy: -386.503 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.119 local terms energy: -178.640675 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -572.613733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.613733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941386 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -176.136 Base-Backbone interact. energy: -1.015 local terms energy: -186.526114 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: 2.328 (S_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: 368 Temperature: 1.300000 Total energy: -503.922733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.922733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.426622 (E_RNA) where: Base-Base interactions energy: -353.263 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.074 local terms energy: -152.089508 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 1.504 (S_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: 368 Temperature: 1.350000 Total energy: -433.161778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.161778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.430175 (E_RNA) where: Base-Base interactions energy: -290.051 where: short stacking energy: -111.813 Base-Backbone interact. energy: 0.899 local terms energy: -144.277727 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -649.769241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.769241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.854858 (E_RNA) where: Base-Base interactions energy: -441.379 where: short stacking energy: -194.155 Base-Backbone interact. energy: -0.184 local terms energy: -210.292306 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -61.859 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -635.875255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.875255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.672026 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -193.739 Base-Backbone interact. energy: 0.180 local terms energy: -215.547956 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 1.797 (S_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: 369 Temperature: 1.000000 Total energy: -610.755881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.755881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.297243 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -180.181 Base-Backbone interact. energy: -0.728 local terms energy: -196.485887 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -610.010929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.010929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.891932 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -180.890 Base-Backbone interact. energy: -0.079 local terms energy: -200.788063 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -60.007 Dist. restrs. and SS energy: 0.881 (S_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: 369 Temperature: 1.100000 Total energy: -576.750698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.954757 (E_RNA) where: Base-Base interactions energy: -387.783 where: short stacking energy: -173.575 Base-Backbone interact. energy: 0.786 local terms energy: -191.958187 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -563.592196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.592196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.770791 (E_RNA) where: Base-Base interactions energy: -369.086 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.846 local terms energy: -195.838551 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -554.315483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.315483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.857091 (E_RNA) where: Base-Base interactions energy: -375.032 where: short stacking energy: -166.391 Base-Backbone interact. energy: 0.776 local terms energy: -181.600887 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -54.315 Dist. restrs. and SS energy: 1.542 (S_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: 369 Temperature: 1.250000 Total energy: -533.820881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.820881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.570556 (E_RNA) where: Base-Base interactions energy: -349.865 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.193 local terms energy: -185.512034 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 1.750 (S_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: 369 Temperature: 1.300000 Total energy: -494.179871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.179871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.873869 (E_RNA) where: Base-Base interactions energy: -334.651 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.056 local terms energy: -162.167351 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 2.694 (S_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: 369 Temperature: 1.350000 Total energy: -429.149152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.149152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.283265 (E_RNA) where: Base-Base interactions energy: -274.087 where: short stacking energy: -118.393 Base-Backbone interact. energy: -0.385 local terms energy: -156.811494 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -656.245170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.245170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.392672 (E_RNA) where: Base-Base interactions energy: -448.239 where: short stacking energy: -198.342 Base-Backbone interact. energy: -0.289 local terms energy: -209.865311 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -65.287 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -653.386206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.386206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.831847 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -193.317 Base-Backbone interact. energy: -0.942 local terms energy: -217.781620 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 2.446 (S_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: 370 Temperature: 1.000000 Total energy: -629.907419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.907419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.575609 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -188.153 Base-Backbone interact. energy: -0.851 local terms energy: -209.067351 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -632.655269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.655269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.024652 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -192.410 Base-Backbone interact. energy: -0.659 local terms energy: -195.316347 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -61.099 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -574.544785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.544785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.520976 (E_RNA) where: Base-Base interactions energy: -395.669 where: short stacking energy: -181.411 Base-Backbone interact. energy: 0.358 local terms energy: -181.209807 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: 1.976 (S_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: 370 Temperature: 1.150000 Total energy: -565.493619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.493619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905985 (E_RNA) where: Base-Base interactions energy: -389.689 where: short stacking energy: -153.006 Base-Backbone interact. energy: 0.259 local terms energy: -176.476501 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: 0.412 (S_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: 370 Temperature: 1.200000 Total energy: -535.807280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.807280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.573366 (E_RNA) where: Base-Base interactions energy: -357.473 where: short stacking energy: -152.015 Base-Backbone interact. energy: -1.173 local terms energy: -177.927234 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -55.036 Dist. restrs. and SS energy: 0.766 (S_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: -554.858345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.858345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.290133 (E_RNA) where: Base-Base interactions energy: -366.775 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.075 local terms energy: -190.439567 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 2.432 (S_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: 370 Temperature: 1.300000 Total energy: -496.590929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.590929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.803558 (E_RNA) where: Base-Base interactions energy: -356.509 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.275 local terms energy: -143.020217 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -510.577732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.577732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.119452 (E_RNA) where: Base-Base interactions energy: -360.076 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.564 local terms energy: -152.479283 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -644.365512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.365512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.746912 (E_RNA) where: Base-Base interactions energy: -441.398 where: short stacking energy: -191.280 Base-Backbone interact. energy: -0.411 local terms energy: -203.937501 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -660.099639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.099639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.448842 (E_RNA) where: Base-Base interactions energy: -451.094 where: short stacking energy: -191.974 Base-Backbone interact. energy: -0.946 local terms energy: -210.409097 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -61.153 Dist. restrs. and SS energy: 2.349 (S_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: 371 Temperature: 1.000000 Total energy: -622.748500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.748500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.183470 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -193.762 Base-Backbone interact. energy: -0.888 local terms energy: -203.372556 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -597.912788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.841824 (E_RNA) where: Base-Base interactions energy: -412.989 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.493 local terms energy: -186.359797 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. 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: -581.543225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.543225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.264010 (E_RNA) where: Base-Base interactions energy: -395.379 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.259 local terms energy: -188.626527 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 2.721 (S_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: 371 Temperature: 1.150000 Total energy: -577.233663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.233663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084109 (E_RNA) where: Base-Base interactions energy: -386.418 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.634 local terms energy: -192.031251 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: 1.850 (S_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: 371 Temperature: 1.200000 Total energy: -548.937394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.937394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.829553 (E_RNA) where: Base-Base interactions energy: -367.769 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.762 local terms energy: -181.298786 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.892 (S_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: -524.259935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.828668 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -152.377 Base-Backbone interact. energy: 0.176 local terms energy: -165.507512 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 1.569 (S_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: 371 Temperature: 1.300000 Total energy: -451.612727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.612727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.982378 (E_RNA) where: Base-Base interactions energy: -304.757 where: short stacking energy: -110.054 Base-Backbone interact. energy: 2.859 local terms energy: -151.084263 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -487.910467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.910467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.319186 (E_RNA) where: Base-Base interactions energy: -323.473 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.409 local terms energy: -165.437314 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. 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: -653.487920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.487920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.168660 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -186.003 Base-Backbone interact. energy: -0.747 local terms energy: -215.286800 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -645.106842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.106842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.885464 (E_RNA) where: Base-Base interactions energy: -432.275 where: short stacking energy: -189.393 Base-Backbone interact. energy: -0.007 local terms energy: -214.603135 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -640.701984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.701984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.522584 (E_RNA) where: Base-Base interactions energy: -429.400 where: short stacking energy: -186.473 Base-Backbone interact. energy: -0.033 local terms energy: -213.089953 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -59.768 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -610.284796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.284796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.315700 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -191.721 Base-Backbone interact. energy: -0.295 local terms energy: -191.377452 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 2.031 (S_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: 372 Temperature: 1.100000 Total energy: -576.706928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.706928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896282 (E_RNA) where: Base-Base interactions energy: -386.826 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.758 local terms energy: -191.311711 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. 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: -575.553645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465125 (E_RNA) where: Base-Base interactions energy: -393.808 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.257 local terms energy: -183.400514 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 1.911 (S_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: 372 Temperature: 1.200000 Total energy: -550.813402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.813402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533091 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.363 local terms energy: -161.566711 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 1.720 (S_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: -491.469307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.469307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.092306 (E_RNA) where: Base-Base interactions energy: -335.978 where: short stacking energy: -131.326 Base-Backbone interact. energy: -0.224 local terms energy: -155.890165 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -489.481662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.481662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.523889 (E_RNA) where: Base-Base interactions energy: -328.612 where: short stacking energy: -148.844 Base-Backbone interact. energy: 0.096 local terms energy: -166.007527 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 5.042 (S_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: 372 Temperature: 1.350000 Total energy: -402.388574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.388574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.023011 (E_RNA) where: Base-Base interactions energy: -254.921 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.516 local terms energy: -149.586491 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. 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: -629.809661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.809661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.575654 (E_RNA) where: Base-Base interactions energy: -414.849 where: short stacking energy: -178.421 Base-Backbone interact. energy: -0.341 local terms energy: -217.385647 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -54.586 Dist. restrs. and SS energy: 2.766 (S_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: -640.557800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.557800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.299964 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -192.068 Base-Backbone interact. energy: -0.331 local terms energy: -218.171895 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -637.677431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.677431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.060944 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -196.654 Base-Backbone interact. energy: -0.469 local terms energy: -207.585799 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -594.861292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.861292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153911 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -189.560 Base-Backbone interact. energy: 0.908 local terms energy: -199.116517 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: 2.293 (S_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: 373 Temperature: 1.100000 Total energy: -579.333314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.333314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.745233 (E_RNA) where: Base-Base interactions energy: -390.523 where: short stacking energy: -160.609 Base-Backbone interact. energy: 1.670 local terms energy: -191.892760 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. 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: -584.121766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206510 (E_RNA) where: Base-Base interactions energy: -396.997 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.637 local terms energy: -188.571928 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: 2.085 (S_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: 373 Temperature: 1.200000 Total energy: -567.035000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.035000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.051099 (E_RNA) where: Base-Base interactions energy: -398.594 where: short stacking energy: -174.826 Base-Backbone interact. energy: 0.083 local terms energy: -170.540575 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 2.016 (S_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: 373 Temperature: 1.250000 Total energy: -520.497283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.497283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.621934 (E_RNA) where: Base-Base interactions energy: -366.772 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.369 local terms energy: -155.480821 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 2.125 (S_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: 373 Temperature: 1.300000 Total energy: -513.931331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.931331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.031008 (E_RNA) where: Base-Base interactions energy: -354.939 where: short stacking energy: -141.587 Base-Backbone interact. energy: -2.101 local terms energy: -157.990896 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 1.100 (S_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: 373 Temperature: 1.350000 Total energy: -397.719635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.719635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.953721 (E_RNA) where: Base-Base interactions energy: -249.800 where: short stacking energy: -103.596 Base-Backbone interact. energy: -0.213 local terms energy: -152.939909 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -654.315407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.315407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.616989 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -195.882 Base-Backbone interact. energy: -0.192 local terms energy: -212.778714 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -636.364050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.364050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.938220 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -198.019 Base-Backbone interact. energy: -0.298 local terms energy: -214.247125 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -65.669 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -637.086118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.086118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.097266 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -192.880 Base-Backbone interact. energy: -0.058 local terms energy: -203.344955 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -587.093664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.093664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.962270 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -177.916 Base-Backbone interact. energy: 0.316 local terms energy: -183.477545 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -587.836484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.806336 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -178.821 Base-Backbone interact. energy: -0.332 local terms energy: -177.403306 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 1.970 (S_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: 374 Temperature: 1.150000 Total energy: -585.155923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.155923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685426 (E_RNA) where: Base-Base interactions energy: -385.710 where: short stacking energy: -181.145 Base-Backbone interact. energy: -0.151 local terms energy: -201.823687 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -569.320336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.903840 (E_RNA) where: Base-Base interactions energy: -383.383 where: short stacking energy: -165.948 Base-Backbone interact. energy: 1.391 local terms energy: -187.912657 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: 0.584 (S_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: 374 Temperature: 1.250000 Total energy: -522.370939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.370939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.880164 (E_RNA) where: Base-Base interactions energy: -344.371 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.094 local terms energy: -179.414642 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 1.509 (S_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: 374 Temperature: 1.300000 Total energy: -485.414327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.414327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.385680 (E_RNA) where: Base-Base interactions energy: -326.528 where: short stacking energy: -113.100 Base-Backbone interact. energy: 2.873 local terms energy: -162.730519 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.971 (S_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: 374 Temperature: 1.350000 Total energy: -428.052612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.052612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.674675 (E_RNA) where: Base-Base interactions energy: -289.592 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.297 local terms energy: -140.785454 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -660.726882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.726882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.733396 (E_RNA) where: Base-Base interactions energy: -449.481 where: short stacking energy: -196.286 Base-Backbone interact. energy: -0.207 local terms energy: -213.044943 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -651.397842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.397842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.466300 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -202.714 Base-Backbone interact. energy: -0.738 local terms energy: -214.406737 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -626.250176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.250176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.844957 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -192.577 Base-Backbone interact. energy: 0.980 local terms energy: -191.156851 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -63.395 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -595.632659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.632659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.008789 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -182.317 Base-Backbone interact. energy: -0.541 local terms energy: -182.440806 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -583.323698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.323698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.173044 (E_RNA) where: Base-Base interactions energy: -391.306 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.067 local terms energy: -194.799887 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 2.849 (S_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: 375 Temperature: 1.150000 Total energy: -573.911892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346447 (E_RNA) where: Base-Base interactions energy: -390.760 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.368 local terms energy: -184.218518 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -555.143908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.143908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.557326 (E_RNA) where: Base-Base interactions energy: -378.048 where: short stacking energy: -166.421 Base-Backbone interact. energy: 0.438 local terms energy: -178.946411 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 1.413 (S_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: -512.366892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.366892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.281938 (E_RNA) where: Base-Base interactions energy: -332.184 where: short stacking energy: -140.760 Base-Backbone interact. energy: -0.289 local terms energy: -180.808783 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -524.054820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.054820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.092813 (E_RNA) where: Base-Base interactions energy: -347.983 where: short stacking energy: -144.912 Base-Backbone interact. energy: -0.390 local terms energy: -176.720592 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 1.038 (S_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: 375 Temperature: 1.350000 Total energy: -434.354543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.354543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.790742 (E_RNA) where: Base-Base interactions energy: -291.586 where: short stacking energy: -121.422 Base-Backbone interact. energy: -0.213 local terms energy: -144.990902 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. 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: -640.246541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.246541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.641640 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -190.076 Base-Backbone interact. energy: -0.276 local terms energy: -204.434786 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: 1.395 (S_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: -651.485439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.485439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.320363 (E_RNA) where: Base-Base interactions energy: -454.082 where: short stacking energy: -195.544 Base-Backbone interact. energy: -0.210 local terms energy: -200.028659 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -611.579378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.579378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.633693 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -189.663 Base-Backbone interact. energy: -0.921 local terms energy: -190.140871 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -618.122250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.122250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.721937 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -187.272 Base-Backbone interact. energy: 2.904 local terms energy: -200.837710 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. 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: -551.862766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.862766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336132 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.652 local terms energy: -177.057448 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 1.473 (S_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: 376 Temperature: 1.150000 Total energy: -567.235252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.235252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724112 (E_RNA) where: Base-Base interactions energy: -387.394 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.635 local terms energy: -180.695168 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 1.489 (S_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: 376 Temperature: 1.200000 Total energy: -540.522595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.522595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.562908 (E_RNA) where: Base-Base interactions energy: -383.813 where: short stacking energy: -164.730 Base-Backbone interact. energy: 0.183 local terms energy: -159.932620 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 3.040 (S_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: -509.972460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.972460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.061435 (E_RNA) where: Base-Base interactions energy: -349.361 where: short stacking energy: -155.174 Base-Backbone interact. energy: 0.829 local terms energy: -162.529518 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 1.089 (S_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: 376 Temperature: 1.300000 Total energy: -444.849403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.849403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.424091 (E_RNA) where: Base-Base interactions energy: -290.846 where: short stacking energy: -127.691 Base-Backbone interact. energy: -1.179 local terms energy: -154.399159 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -499.340270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.340270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.062966 (E_RNA) where: Base-Base interactions energy: -336.847 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.172 local terms energy: -163.044330 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. 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: -633.256073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.256073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.128536 (E_RNA) where: Base-Base interactions energy: -429.470 where: short stacking energy: -183.017 Base-Backbone interact. energy: -0.002 local terms energy: -205.656514 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 1.872 (S_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: -632.897860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.897860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.147477 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -192.750 Base-Backbone interact. energy: -0.550 local terms energy: -208.640430 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -602.749061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.274072 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -177.099 Base-Backbone interact. energy: 0.930 local terms energy: -189.946652 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -606.242158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.984189 (E_RNA) where: Base-Base interactions energy: -397.746 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.989 local terms energy: -210.248257 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. 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: -548.265469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.265469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.479294 (E_RNA) where: Base-Base interactions energy: -375.462 where: short stacking energy: -162.129 Base-Backbone interact. energy: 0.090 local terms energy: -175.106653 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 2.214 (S_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: 377 Temperature: 1.150000 Total energy: -560.671589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.671589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.321823 (E_RNA) where: Base-Base interactions energy: -371.552 where: short stacking energy: -158.339 Base-Backbone interact. energy: 0.132 local terms energy: -190.901987 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 1.650 (S_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: 377 Temperature: 1.200000 Total energy: -547.323984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.323984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.596344 (E_RNA) where: Base-Base interactions energy: -374.436 where: short stacking energy: -154.758 Base-Backbone interact. energy: 0.188 local terms energy: -175.348116 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -508.630658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.630658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.409392 (E_RNA) where: Base-Base interactions energy: -346.975 where: short stacking energy: -154.731 Base-Backbone interact. energy: 0.472 local terms energy: -162.907059 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.779 (S_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: 377 Temperature: 1.300000 Total energy: -477.147988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.147988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.897016 (E_RNA) where: Base-Base interactions energy: -319.455 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.332 local terms energy: -161.110128 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -481.717568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.717568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.016097 (E_RNA) where: Base-Base interactions energy: -318.140 where: short stacking energy: -127.001 Base-Backbone interact. energy: -0.743 local terms energy: -163.133208 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. 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: -664.527081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.527081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.373867 (E_RNA) where: Base-Base interactions energy: -455.151 where: short stacking energy: -204.877 Base-Backbone interact. energy: -0.298 local terms energy: -210.925450 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. 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: -646.652986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.652986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.511411 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -192.198 Base-Backbone interact. energy: -0.391 local terms energy: -213.285203 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -612.953214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.953214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.698341 (E_RNA) where: Base-Base interactions energy: -410.930 where: short stacking energy: -172.398 Base-Backbone interact. energy: -1.499 local terms energy: -202.269345 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -59.671 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -595.603151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.603151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.036864 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -182.465 Base-Backbone interact. energy: -0.715 local terms energy: -204.110364 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 2.434 (S_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: 378 Temperature: 1.100000 Total energy: -570.541257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.541257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.620739 (E_RNA) where: Base-Base interactions energy: -381.633 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.096 local terms energy: -191.891763 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. 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: -571.069424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.069424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.601480 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.602 local terms energy: -185.611844 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -537.428810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.428810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.851603 (E_RNA) where: Base-Base interactions energy: -356.170 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.273 local terms energy: -181.408198 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.423 (S_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: 378 Temperature: 1.250000 Total energy: -515.937505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.937505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.172591 (E_RNA) where: Base-Base interactions energy: -334.220 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.192 local terms energy: -182.760600 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 1.235 (S_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: 378 Temperature: 1.300000 Total energy: -473.759838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.759838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.791599 (E_RNA) where: Base-Base interactions energy: -327.357 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.885 local terms energy: -146.549708 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -467.796286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.796286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.995184 (E_RNA) where: Base-Base interactions energy: -304.820 where: short stacking energy: -126.489 Base-Backbone interact. energy: -0.175 local terms energy: -163.000123 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. 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: -652.560725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.560725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.350672 (E_RNA) where: Base-Base interactions energy: -449.482 where: short stacking energy: -193.015 Base-Backbone interact. energy: -0.303 local terms energy: -204.566116 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. 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: -643.991580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.991580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.943302 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -194.156 Base-Backbone interact. energy: -0.145 local terms energy: -221.010290 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -631.154867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.154867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.190219 (E_RNA) where: Base-Base interactions energy: -431.383 where: short stacking energy: -191.305 Base-Backbone interact. energy: -0.935 local terms energy: -200.871469 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -63.145 Dist. restrs. and SS energy: 2.035 (S_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: 379 Temperature: 1.050000 Total energy: -589.041002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.041002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626108 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -179.675 Base-Backbone interact. energy: -0.130 local terms energy: -189.389922 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -589.439024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.439024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.877885 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -175.048 Base-Backbone interact. energy: 0.730 local terms energy: -183.309627 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. 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: -585.457341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.457341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.423871 (E_RNA) where: Base-Base interactions energy: -396.146 where: short stacking energy: -174.201 Base-Backbone interact. energy: 0.202 local terms energy: -192.480566 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -544.615201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.615201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.579469 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -155.924 Base-Backbone interact. energy: -2.023 local terms energy: -172.871026 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.964 (S_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: 379 Temperature: 1.250000 Total energy: -492.778206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.778206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.629808 (E_RNA) where: Base-Base interactions energy: -338.463 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.474 local terms energy: -157.692994 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 3.852 (S_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: 379 Temperature: 1.300000 Total energy: -474.027971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.027971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.385145 (E_RNA) where: Base-Base interactions energy: -313.824 where: short stacking energy: -127.255 Base-Backbone interact. energy: -1.563 local terms energy: -159.997907 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -483.613724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.613724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.875101 (E_RNA) where: Base-Base interactions energy: -319.291 where: short stacking energy: -138.991 Base-Backbone interact. energy: -0.021 local terms energy: -167.562964 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -640.005087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.005087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.989635 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -191.901 Base-Backbone interact. energy: -0.118 local terms energy: -205.214110 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -58.894 Dist. restrs. and SS energy: 1.985 (S_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: 380 Temperature: 0.950000 Total energy: -644.270219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.270219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.097335 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -194.458 Base-Backbone interact. energy: -0.576 local terms energy: -215.606565 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -612.571961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.571961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.512635 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -182.440 Base-Backbone interact. energy: -0.151 local terms energy: -207.427723 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -57.717 Dist. restrs. and SS energy: 1.941 (S_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: 380 Temperature: 1.050000 Total energy: -592.605866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.796970 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -187.422 Base-Backbone interact. energy: -0.149 local terms energy: -185.679305 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -54.111 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. 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: -597.928413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.928413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.885829 (E_RNA) where: Base-Base interactions energy: -418.045 where: short stacking energy: -173.902 Base-Backbone interact. energy: -0.516 local terms energy: -182.324121 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 2.957 (S_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: 380 Temperature: 1.150000 Total energy: -571.438875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.438875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153167 (E_RNA) where: Base-Base interactions energy: -379.728 where: short stacking energy: -163.934 Base-Backbone interact. energy: -1.189 local terms energy: -192.236675 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 1.714 (S_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: 380 Temperature: 1.200000 Total energy: -535.205391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.205391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.464677 (E_RNA) where: Base-Base interactions energy: -361.762 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.144 local terms energy: -174.558670 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -509.828028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.828028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.185740 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.088 local terms energy: -179.923685 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 2.358 (S_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: 380 Temperature: 1.300000 Total energy: -471.368964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.368964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.683511 (E_RNA) where: Base-Base interactions energy: -321.266 where: short stacking energy: -125.449 Base-Backbone interact. energy: 0.476 local terms energy: -151.893498 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 1.315 (S_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: 380 Temperature: 1.350000 Total energy: -458.010625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.010625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.864043 (E_RNA) where: Base-Base interactions energy: -326.764 where: short stacking energy: -145.905 Base-Backbone interact. energy: -1.282 local terms energy: -134.818383 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -654.112623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.112623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.486460 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -198.277 Base-Backbone interact. energy: -0.168 local terms energy: -211.950073 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -64.075 Dist. restrs. and SS energy: 2.374 (S_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: 381 Temperature: 0.950000 Total energy: -638.369950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.369950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.513859 (E_RNA) where: Base-Base interactions energy: -436.602 where: short stacking energy: -196.672 Base-Backbone interact. energy: -1.025 local terms energy: -202.886655 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -598.602000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.602000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.874656 (E_RNA) where: Base-Base interactions energy: -395.972 where: short stacking energy: -171.267 Base-Backbone interact. energy: 0.284 local terms energy: -206.186506 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. 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: -619.204629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.204629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.137592 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -193.306 Base-Backbone interact. energy: -0.125 local terms energy: -194.367328 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: 1.933 (S_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: 381 Temperature: 1.100000 Total energy: -598.719225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.719225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042453 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.106 local terms energy: -201.143005 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 2.323 (S_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: 381 Temperature: 1.150000 Total energy: -588.979143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.979143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302177 (E_RNA) where: Base-Base interactions energy: -405.925 where: short stacking energy: -176.646 Base-Backbone interact. energy: -0.158 local terms energy: -185.219524 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -56.023 Dist. restrs. and SS energy: 2.323 (S_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: 381 Temperature: 1.200000 Total energy: -530.058962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.058962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.518411 (E_RNA) where: Base-Base interactions energy: -360.143 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.211 local terms energy: -171.163999 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -512.450367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.450367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.304538 (E_RNA) where: Base-Base interactions energy: -348.913 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.409 local terms energy: -164.982516 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 1.854 (S_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: 381 Temperature: 1.300000 Total energy: -486.118647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.118647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.040500 (E_RNA) where: Base-Base interactions energy: -321.199 where: short stacking energy: -130.183 Base-Backbone interact. energy: 1.392 local terms energy: -168.232924 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 1.922 (S_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: 381 Temperature: 1.350000 Total energy: -426.492196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.492196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.765757 (E_RNA) where: Base-Base interactions energy: -283.495 where: short stacking energy: -113.392 Base-Backbone interact. energy: -0.597 local terms energy: -147.674405 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -637.201689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.201689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.381113 (E_RNA) where: Base-Base interactions energy: -433.984 where: short stacking energy: -187.161 Base-Backbone interact. energy: -0.637 local terms energy: -205.760606 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 3.179 (S_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: 382 Temperature: 0.950000 Total energy: -627.115301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.115301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.553175 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -191.162 Base-Backbone interact. energy: 0.705 local terms energy: -193.102906 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: 2.438 (S_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: 382 Temperature: 1.000000 Total energy: -624.317744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.317744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.773656 (E_RNA) where: Base-Base interactions energy: -422.313 where: short stacking energy: -183.313 Base-Backbone interact. energy: -0.788 local terms energy: -202.672445 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -599.441240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.049442 (E_RNA) where: Base-Base interactions energy: -400.400 where: short stacking energy: -178.104 Base-Backbone interact. energy: -0.491 local terms energy: -201.158496 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -59.711 Dist. restrs. and SS energy: 2.608 (S_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: 382 Temperature: 1.100000 Total energy: -566.516490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.516490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381682 (E_RNA) where: Base-Base interactions energy: -387.461 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.554 local terms energy: -179.366536 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.865 (S_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: 382 Temperature: 1.150000 Total energy: -586.030746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083469 (E_RNA) where: Base-Base interactions energy: -397.952 where: short stacking energy: -175.275 Base-Backbone interact. energy: -0.327 local terms energy: -189.804931 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -535.078981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.078981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.330261 (E_RNA) where: Base-Base interactions energy: -347.539 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.084 local terms energy: -188.706886 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -55.297 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -523.661367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.661367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.776781 (E_RNA) where: Base-Base interactions energy: -366.901 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.321 local terms energy: -158.554575 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 2.115 (S_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: 382 Temperature: 1.300000 Total energy: -483.103913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.103913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.892340 (E_RNA) where: Base-Base interactions energy: -317.674 where: short stacking energy: -130.359 Base-Backbone interact. energy: -0.559 local terms energy: -165.659441 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.788 (S_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: 382 Temperature: 1.350000 Total energy: -414.382165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.382165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.785862 (E_RNA) where: Base-Base interactions energy: -286.283 where: short stacking energy: -114.224 Base-Backbone interact. energy: -0.132 local terms energy: -139.370724 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -658.183725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.183725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.760725 (E_RNA) where: Base-Base interactions energy: -454.083 where: short stacking energy: -202.689 Base-Backbone interact. energy: -0.122 local terms energy: -206.555407 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: 2.577 (S_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: 383 Temperature: 0.950000 Total energy: -644.477357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.477357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.226504 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -198.850 Base-Backbone interact. energy: 0.070 local terms energy: -210.863613 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -64.098 Dist. restrs. and SS energy: 2.749 (S_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: 383 Temperature: 1.000000 Total energy: -611.945185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.945185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.242293 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.516 local terms energy: -206.205811 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -616.921319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.921319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.679984 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -179.104 Base-Backbone interact. energy: -0.874 local terms energy: -209.485108 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -60.976 Dist. restrs. and SS energy: 1.759 (S_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: 383 Temperature: 1.100000 Total energy: -602.134282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.134282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034964 (E_RNA) where: Base-Base interactions energy: -399.308 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.495 local terms energy: -204.231375 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 1.901 (S_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: 383 Temperature: 1.150000 Total energy: -588.700226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.700226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.176539 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.076 local terms energy: -194.073339 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. 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: -511.547619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.547619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.340634 (E_RNA) where: Base-Base interactions energy: -351.424 where: short stacking energy: -149.227 Base-Backbone interact. energy: 0.244 local terms energy: -161.160612 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.793 (S_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: 383 Temperature: 1.250000 Total energy: -505.035117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.035117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.225437 (E_RNA) where: Base-Base interactions energy: -338.809 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.979 local terms energy: -166.437751 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -508.559395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.559395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.848371 (E_RNA) where: Base-Base interactions energy: -350.260 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.261 local terms energy: -159.327735 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 1.289 (S_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: 383 Temperature: 1.350000 Total energy: -425.580088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.580088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.844448 (E_RNA) where: Base-Base interactions energy: -280.279 where: short stacking energy: -111.143 Base-Backbone interact. energy: -0.795 local terms energy: -145.770066 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -655.076880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.076880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.391529 (E_RNA) where: Base-Base interactions energy: -437.648 where: short stacking energy: -200.355 Base-Backbone interact. energy: 1.373 local terms energy: -221.116834 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -62.447 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -642.473557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.473557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.894439 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -194.133 Base-Backbone interact. energy: -0.523 local terms energy: -204.600370 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -61.017 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -615.699927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.699927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.166464 (E_RNA) where: Base-Base interactions energy: -416.830 where: short stacking energy: -177.421 Base-Backbone interact. energy: -0.763 local terms energy: -199.574161 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 1.467 (S_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: 384 Temperature: 1.050000 Total energy: -614.687357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.687357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.764552 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -187.504 Base-Backbone interact. energy: 0.233 local terms energy: -196.160787 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -602.589728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.589728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.867559 (E_RNA) where: Base-Base interactions energy: -405.781 where: short stacking energy: -176.278 Base-Backbone interact. energy: -0.412 local terms energy: -198.674959 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 2.278 (S_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: 384 Temperature: 1.150000 Total energy: -560.188213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.183107 (E_RNA) where: Base-Base interactions energy: -376.725 where: short stacking energy: -166.923 Base-Backbone interact. energy: 0.538 local terms energy: -184.995291 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. 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: -532.351516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.351516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.934238 (E_RNA) where: Base-Base interactions energy: -356.860 where: short stacking energy: -141.147 Base-Backbone interact. energy: 1.010 local terms energy: -177.084449 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.583 (S_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: 384 Temperature: 1.250000 Total energy: -503.158685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.158685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.856384 (E_RNA) where: Base-Base interactions energy: -338.073 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.761 local terms energy: -165.022301 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -504.257898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.257898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.153967 (E_RNA) where: Base-Base interactions energy: -338.440 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.808 local terms energy: -165.905250 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.896 (S_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: 384 Temperature: 1.350000 Total energy: -422.111175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.111175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.690795 (E_RNA) where: Base-Base interactions energy: -285.534 where: short stacking energy: -115.761 Base-Backbone interact. energy: 3.909 local terms energy: -143.066005 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -661.022982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.022982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.801928 (E_RNA) where: Base-Base interactions energy: -453.265 where: short stacking energy: -207.682 Base-Backbone interact. energy: -0.127 local terms energy: -209.409110 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -62.887 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -642.099859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.099859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.647536 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -192.554 Base-Backbone interact. energy: -0.088 local terms energy: -208.587501 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -608.334274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.334274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.933080 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -190.940 Base-Backbone interact. energy: -0.211 local terms energy: -184.957070 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -59.486 Dist. restrs. and SS energy: 1.599 (S_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: 385 Temperature: 1.050000 Total energy: -612.244789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.244789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.762285 (E_RNA) where: Base-Base interactions energy: -419.163 where: short stacking energy: -180.269 Base-Backbone interact. energy: -0.689 local terms energy: -193.910416 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -606.041706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.041706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528117 (E_RNA) where: Base-Base interactions energy: -419.276 where: short stacking energy: -182.199 Base-Backbone interact. energy: -0.219 local terms energy: -188.033396 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 1.486 (S_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: 385 Temperature: 1.150000 Total energy: -569.795478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.795478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.825028 (E_RNA) where: Base-Base interactions energy: -385.565 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.822 local terms energy: -186.438397 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -536.831912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.831912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.177046 (E_RNA) where: Base-Base interactions energy: -367.543 where: short stacking energy: -154.184 Base-Backbone interact. energy: 0.463 local terms energy: -171.096981 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 1.345 (S_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: 385 Temperature: 1.250000 Total energy: -551.631689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.136477 (E_RNA) where: Base-Base interactions energy: -366.281 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.367 local terms energy: -188.488720 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -475.901492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.901492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.671495 (E_RNA) where: Base-Base interactions energy: -325.589 where: short stacking energy: -128.551 Base-Backbone interact. energy: -1.002 local terms energy: -150.080830 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.770 (S_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: 385 Temperature: 1.350000 Total energy: -487.660752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.660752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.096418 (E_RNA) where: Base-Base interactions energy: -336.559 where: short stacking energy: -136.936 Base-Backbone interact. energy: -0.708 local terms energy: -151.829536 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -664.013868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.013868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.368155 (E_RNA) where: Base-Base interactions energy: -454.959 where: short stacking energy: -209.099 Base-Backbone interact. energy: 0.294 local terms energy: -211.703644 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: 2.354 (S_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: 386 Temperature: 0.950000 Total energy: -641.486235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.486235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.887424 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -201.866 Base-Backbone interact. energy: -0.024 local terms energy: -205.686719 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -64.670 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -611.716539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.716539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.526534 (E_RNA) where: Base-Base interactions energy: -410.866 where: short stacking energy: -184.139 Base-Backbone interact. energy: 0.123 local terms energy: -202.783136 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -60.768 Dist. restrs. and SS energy: 1.810 (S_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: 386 Temperature: 1.050000 Total energy: -604.546287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.546287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.333555 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -180.162 Base-Backbone interact. energy: -0.241 local terms energy: -197.840648 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -60.006 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -589.623252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.623252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.933493 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -182.858 Base-Backbone interact. energy: -0.307 local terms energy: -182.536784 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: 2.310 (S_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: 386 Temperature: 1.150000 Total energy: -574.160745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.160745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.140084 (E_RNA) where: Base-Base interactions energy: -390.997 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.969 local terms energy: -185.174834 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -522.796638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.796638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.216063 (E_RNA) where: Base-Base interactions energy: -340.118 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.805 local terms energy: -183.293082 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 1.419 (S_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: 386 Temperature: 1.250000 Total energy: -478.335911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.335911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.065957 (E_RNA) where: Base-Base interactions energy: -320.293 where: short stacking energy: -140.384 Base-Backbone interact. energy: -0.719 local terms energy: -160.054185 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 2.730 (S_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: 386 Temperature: 1.300000 Total energy: -514.217960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.217960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.890671 (E_RNA) where: Base-Base interactions energy: -338.038 where: short stacking energy: -137.829 Base-Backbone interact. energy: 0.241 local terms energy: -179.093620 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -480.465904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.465904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.516733 (E_RNA) where: Base-Base interactions energy: -339.463 where: short stacking energy: -149.427 Base-Backbone interact. energy: 0.532 local terms energy: -143.585364 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -660.753528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.753528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.440634 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -195.804 Base-Backbone interact. energy: -0.305 local terms energy: -221.072182 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 1.687 (S_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: 387 Temperature: 0.950000 Total energy: -635.880707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.880707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.865599 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -190.242 Base-Backbone interact. energy: 0.971 local terms energy: -197.866702 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -621.129566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.129566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.522926 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -184.569 Base-Backbone interact. energy: -0.706 local terms energy: -201.158640 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 2.393 (S_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: 387 Temperature: 1.050000 Total energy: -625.871878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.871878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.901007 (E_RNA) where: Base-Base interactions energy: -420.949 where: short stacking energy: -197.626 Base-Backbone interact. energy: -0.008 local terms energy: -207.943977 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -587.072249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.072249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.937727 (E_RNA) where: Base-Base interactions energy: -394.501 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.805 local terms energy: -192.632369 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 0.865 (S_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: 387 Temperature: 1.150000 Total energy: -561.021289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.021289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.491892 (E_RNA) where: Base-Base interactions energy: -390.131 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.738 local terms energy: -172.623197 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -508.966066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.966066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.285025 (E_RNA) where: Base-Base interactions energy: -342.138 where: short stacking energy: -142.176 Base-Backbone interact. energy: 3.518 local terms energy: -171.665496 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 1.319 (S_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: 387 Temperature: 1.250000 Total energy: -536.803966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.803966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.211747 (E_RNA) where: Base-Base interactions energy: -364.866 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.376 local terms energy: -173.969474 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -485.753314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.753314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.181586 (E_RNA) where: Base-Base interactions energy: -343.059 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.186 local terms energy: -145.936270 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -466.519293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.519293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.625075 (E_RNA) where: Base-Base interactions energy: -302.950 where: short stacking energy: -136.124 Base-Backbone interact. energy: -1.697 local terms energy: -166.978245 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -661.504715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.504715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.243948 (E_RNA) where: Base-Base interactions energy: -448.226 where: short stacking energy: -191.032 Base-Backbone interact. energy: -0.767 local terms energy: -214.251117 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -64.594 Dist. restrs. and SS energy: 1.739 (S_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: 388 Temperature: 0.950000 Total energy: -639.557818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.557818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.057384 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -205.879 Base-Backbone interact. energy: -0.011 local terms energy: -197.750179 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -62.031 Dist. restrs. and SS energy: 1.500 (S_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: 388 Temperature: 1.000000 Total energy: -625.806045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.806045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.488585 (E_RNA) where: Base-Base interactions energy: -418.926 where: short stacking energy: -195.956 Base-Backbone interact. energy: 0.547 local terms energy: -210.108710 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -601.813334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.813334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284209 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -180.815 Base-Backbone interact. energy: 1.017 local terms energy: -182.840747 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: 2.471 (S_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: 388 Temperature: 1.100000 Total energy: -584.885802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.885802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164536 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -164.281 Base-Backbone interact. energy: 0.859 local terms energy: -184.805980 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -570.596770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.596770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.095777 (E_RNA) where: Base-Base interactions energy: -384.383 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.490 local terms energy: -187.221820 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -554.558929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.558929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.756488 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.294 local terms energy: -180.654846 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -471.966993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.966993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.175529 (E_RNA) where: Base-Base interactions energy: -312.424 where: short stacking energy: -118.996 Base-Backbone interact. energy: -1.071 local terms energy: -160.680926 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -477.994547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.994547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.743243 (E_RNA) where: Base-Base interactions energy: -331.180 where: short stacking energy: -139.987 Base-Backbone interact. energy: -1.118 local terms energy: -146.445358 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -469.088404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.088404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.039636 (E_RNA) where: Base-Base interactions energy: -308.014 where: short stacking energy: -122.198 Base-Backbone interact. energy: -0.226 local terms energy: -161.799528 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -656.024959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.024959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.653257 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -192.283 Base-Backbone interact. energy: 1.846 local terms energy: -215.079064 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -65.294 Dist. restrs. and SS energy: 1.628 (S_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: 389 Temperature: 0.950000 Total energy: -654.254593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.254593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.224753 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -191.026 Base-Backbone interact. energy: -0.020 local terms energy: -214.907179 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: 1.970 (S_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: 389 Temperature: 1.000000 Total energy: -625.339039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.339039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.572822 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -189.185 Base-Backbone interact. energy: -0.523 local terms energy: -211.772802 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -60.291 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -603.346927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.346927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493747 (E_RNA) where: Base-Base interactions energy: -397.410 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.728 local terms energy: -207.356203 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -61.574 Dist. restrs. and SS energy: 2.147 (S_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: -582.412153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.412153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827564 (E_RNA) where: Base-Base interactions energy: -393.441 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.789 local terms energy: -189.597533 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -590.574295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.574295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115610 (E_RNA) where: Base-Base interactions energy: -389.394 where: short stacking energy: -167.485 Base-Backbone interact. energy: -1.383 local terms energy: -201.337678 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -569.968263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.027059 (E_RNA) where: Base-Base interactions energy: -389.907 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.029 local terms energy: -182.091765 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 2.059 (S_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: 389 Temperature: 1.250000 Total energy: -486.426075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.426075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.499657 (E_RNA) where: Base-Base interactions energy: -324.961 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.443 local terms energy: -162.096423 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -461.710654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.710654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.213138 (E_RNA) where: Base-Base interactions energy: -331.576 where: short stacking energy: -121.049 Base-Backbone interact. energy: -1.245 local terms energy: -131.391457 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -484.510269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.510269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.691626 (E_RNA) where: Base-Base interactions energy: -320.662 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.036 local terms energy: -163.992850 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -643.880687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.880687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.950555 (E_RNA) where: Base-Base interactions energy: -436.983 where: short stacking energy: -200.507 Base-Backbone interact. energy: -0.076 local terms energy: -208.890623 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -60.279 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -641.434406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.434406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.144360 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -204.659 Base-Backbone interact. energy: -0.095 local terms energy: -205.231925 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: 1.710 (S_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: 390 Temperature: 1.000000 Total energy: -621.957893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.957893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.505000 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -192.204 Base-Backbone interact. energy: -0.404 local terms energy: -187.729501 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -61.294 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -608.825288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.825288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.469162 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -187.318 Base-Backbone interact. energy: 2.925 local terms energy: -186.272556 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -578.689526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.689526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931668 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.376 local terms energy: -178.512875 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 3.242 (S_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: 390 Temperature: 1.150000 Total energy: -569.247492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.247492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.275307 (E_RNA) where: Base-Base interactions energy: -391.362 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.200 local terms energy: -180.713883 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -55.679 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. 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: -519.121590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.121590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.126787 (E_RNA) where: Base-Base interactions energy: -360.324 where: short stacking energy: -147.291 Base-Backbone interact. energy: 1.057 local terms energy: -161.860083 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 2.005 (S_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: -537.565497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.565497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.950823 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.043 local terms energy: -168.024820 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -513.945441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.945441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.685896 (E_RNA) where: Base-Base interactions energy: -358.497 where: short stacking energy: -156.105 Base-Backbone interact. energy: -1.129 local terms energy: -156.059837 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -478.496672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.986121 (E_RNA) where: Base-Base interactions energy: -319.565 where: short stacking energy: -149.302 Base-Backbone interact. energy: -1.436 local terms energy: -159.985274 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -650.885584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.885584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.471690 (E_RNA) where: Base-Base interactions energy: -438.018 where: short stacking energy: -202.446 Base-Backbone interact. energy: -0.310 local terms energy: -214.143394 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -63.786 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -650.339299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.339299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.022739 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -199.884 Base-Backbone interact. energy: -0.045 local terms energy: -211.850980 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -62.456 Dist. restrs. and SS energy: 1.683 (S_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: 391 Temperature: 1.000000 Total energy: -613.932838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.932838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.801879 (E_RNA) where: Base-Base interactions energy: -414.389 where: short stacking energy: -182.881 Base-Backbone interact. energy: -0.062 local terms energy: -201.351199 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -593.342808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.342808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.697236 (E_RNA) where: Base-Base interactions energy: -410.898 where: short stacking energy: -177.909 Base-Backbone interact. energy: -0.870 local terms energy: -183.928771 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -581.594937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.594937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.816736 (E_RNA) where: Base-Base interactions energy: -390.910 where: short stacking energy: -180.061 Base-Backbone interact. energy: -2.003 local terms energy: -190.902847 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -561.105568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.105568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238151 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.435 local terms energy: -172.411727 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 2.133 (S_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: 391 Temperature: 1.200000 Total energy: -535.949564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.949564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.973618 (E_RNA) where: Base-Base interactions energy: -367.281 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.693 local terms energy: -170.000167 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 2.024 (S_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: -530.660908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.660908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.720782 (E_RNA) where: Base-Base interactions energy: -358.070 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.548 local terms energy: -175.102666 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -494.824059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.824059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.387209 (E_RNA) where: Base-Base interactions energy: -345.800 where: short stacking energy: -145.120 Base-Backbone interact. energy: 0.250 local terms energy: -150.837525 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -494.312189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.312189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.092997 (E_RNA) where: Base-Base interactions energy: -349.089 where: short stacking energy: -146.112 Base-Backbone interact. energy: 0.159 local terms energy: -149.163595 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -644.377766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.377766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.409326 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -189.050 Base-Backbone interact. energy: -1.317 local terms energy: -213.063708 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: 2.032 (S_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: 392 Temperature: 0.950000 Total energy: -640.882720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.882720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.253076 (E_RNA) where: Base-Base interactions energy: -434.628 where: short stacking energy: -193.927 Base-Backbone interact. energy: 0.500 local terms energy: -209.124672 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -625.355121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.355121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.295489 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -187.929 Base-Backbone interact. energy: -0.595 local terms energy: -203.247934 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -59.389 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -615.884075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.884075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.668898 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.085 local terms energy: -200.873193 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -569.299957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.299957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.320075 (E_RNA) where: Base-Base interactions energy: -387.582 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.908 local terms energy: -183.830808 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -599.476861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.679775 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -178.758 Base-Backbone interact. energy: -0.082 local terms energy: -207.013694 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -59.903 Dist. restrs. and SS energy: 2.203 (S_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: 392 Temperature: 1.200000 Total energy: -546.155272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.155272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.069042 (E_RNA) where: Base-Base interactions energy: -370.871 where: short stacking energy: -161.469 Base-Backbone interact. energy: 1.125 local terms energy: -181.323227 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 4.914 (S_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: -528.699496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.699496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.448612 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -159.788 Base-Backbone interact. energy: 0.633 local terms energy: -171.582980 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -485.894204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.894204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.285265 (E_RNA) where: Base-Base interactions energy: -317.584 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.126 local terms energy: -171.574562 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -496.521874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.521874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.625611 (E_RNA) where: Base-Base interactions energy: -339.333 where: short stacking energy: -140.455 Base-Backbone interact. energy: -0.189 local terms energy: -158.104112 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -649.966886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.966886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.768222 (E_RNA) where: Base-Base interactions energy: -429.697 where: short stacking energy: -179.939 Base-Backbone interact. energy: -0.414 local terms energy: -221.656430 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 1.801 (S_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: 393 Temperature: 0.950000 Total energy: -638.915754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.915754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.570906 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -195.046 Base-Backbone interact. energy: -0.912 local terms energy: -214.915786 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -624.652239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.652239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.668759 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -193.665 Base-Backbone interact. energy: -0.627 local terms energy: -191.364142 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -602.386057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.801017 (E_RNA) where: Base-Base interactions energy: -408.116 where: short stacking energy: -182.895 Base-Backbone interact. energy: -0.074 local terms energy: -196.610882 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -587.943268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522406 (E_RNA) where: Base-Base interactions energy: -395.387 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.891 local terms energy: -193.244715 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 1.579 (S_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: 393 Temperature: 1.150000 Total energy: -574.194551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.194551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811944 (E_RNA) where: Base-Base interactions energy: -394.080 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.114 local terms energy: -181.618296 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. 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: -554.004744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.004744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663259 (E_RNA) where: Base-Base interactions energy: -377.504 where: short stacking energy: -171.770 Base-Backbone interact. energy: 0.006 local terms energy: -179.165356 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 2.659 (S_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: -516.533669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.533669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.940446 (E_RNA) where: Base-Base interactions energy: -353.358 where: short stacking energy: -129.866 Base-Backbone interact. energy: 3.273 local terms energy: -167.855107 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -493.280070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.280070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.496643 (E_RNA) where: Base-Base interactions energy: -334.640 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.411 local terms energy: -159.445852 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -482.455009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.455009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.875008 (E_RNA) where: Base-Base interactions energy: -329.514 where: short stacking energy: -135.338 Base-Backbone interact. energy: -1.009 local terms energy: -155.352209 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -651.984737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.984737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.430024 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -197.364 Base-Backbone interact. energy: -0.411 local terms energy: -214.638409 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -63.719 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -619.671940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.671940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.645528 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -180.144 Base-Backbone interact. energy: -0.286 local terms energy: -204.882464 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -639.941268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.941268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.386363 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -197.550 Base-Backbone interact. energy: -0.433 local terms energy: -203.156028 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -62.460 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -623.785279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.785279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.763217 (E_RNA) where: Base-Base interactions energy: -425.839 where: short stacking energy: -193.116 Base-Backbone interact. energy: -0.018 local terms energy: -199.907018 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 1.978 (S_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: 394 Temperature: 1.100000 Total energy: -580.153239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.153239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.109811 (E_RNA) where: Base-Base interactions energy: -395.532 where: short stacking energy: -175.968 Base-Backbone interact. energy: 0.695 local terms energy: -187.273482 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -58.159 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -564.485113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.485113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.281381 (E_RNA) where: Base-Base interactions energy: -384.961 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.060 local terms energy: -183.261103 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. 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: -563.126364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435601 (E_RNA) where: Base-Base interactions energy: -380.225 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.571 local terms energy: -186.639713 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 4.309 (S_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: -549.352782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.352782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.076142 (E_RNA) where: Base-Base interactions energy: -374.921 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.330 local terms energy: -176.825489 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 2.723 (S_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: 394 Temperature: 1.300000 Total energy: -500.641855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.641855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.257928 (E_RNA) where: Base-Base interactions energy: -341.720 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.964 local terms energy: -158.573505 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -442.094110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.094110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.268802 (E_RNA) where: Base-Base interactions energy: -302.409 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.169 local terms energy: -144.690635 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -655.614911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.614911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.713748 (E_RNA) where: Base-Base interactions energy: -448.807 where: short stacking energy: -201.318 Base-Backbone interact. energy: -0.138 local terms energy: -207.768105 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -651.375858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.375858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.810902 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -187.578 Base-Backbone interact. energy: -0.999 local terms energy: -215.036305 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -62.765 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -615.052178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.052178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.685457 (E_RNA) where: Base-Base interactions energy: -421.676 where: short stacking energy: -189.036 Base-Backbone interact. energy: -0.840 local terms energy: -195.169329 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. 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: -620.240590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.240590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.476314 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -188.579 Base-Backbone interact. energy: -0.397 local terms energy: -198.428662 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: 2.236 (S_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: 395 Temperature: 1.100000 Total energy: -578.232417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.232417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996874 (E_RNA) where: Base-Base interactions energy: -398.206 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.814 local terms energy: -181.976913 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -560.605191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.605191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.072489 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -178.241 Base-Backbone interact. energy: 3.063 local terms energy: -175.815748 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -544.715477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.715477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.812650 (E_RNA) where: Base-Base interactions energy: -376.087 where: short stacking energy: -168.501 Base-Backbone interact. energy: -1.198 local terms energy: -169.528049 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -509.057255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.057255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536411 (E_RNA) where: Base-Base interactions energy: -355.550 where: short stacking energy: -145.653 Base-Backbone interact. energy: 0.774 local terms energy: -155.760770 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 1.479 (S_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: -513.506479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.785114 (E_RNA) where: Base-Base interactions energy: -359.447 where: short stacking energy: -146.450 Base-Backbone interact. energy: -0.487 local terms energy: -155.850783 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -463.299744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.299744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.898755 (E_RNA) where: Base-Base interactions energy: -331.727 where: short stacking energy: -133.736 Base-Backbone interact. energy: -0.303 local terms energy: -132.869271 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -637.569523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.569523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.780316 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -192.690 Base-Backbone interact. energy: -0.225 local terms energy: -202.948148 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 2.211 (S_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: -630.677918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.677918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.818766 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -189.617 Base-Backbone interact. energy: 0.377 local terms energy: -205.415939 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -637.424751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.424751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.080041 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -192.891 Base-Backbone interact. energy: -0.029 local terms energy: -207.629407 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. 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: -631.880011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.880011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.268667 (E_RNA) where: Base-Base interactions energy: -436.173 where: short stacking energy: -194.914 Base-Backbone interact. energy: -1.472 local terms energy: -196.623745 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: 2.389 (S_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: 396 Temperature: 1.100000 Total energy: -601.820461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.820461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.775393 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -178.281 Base-Backbone interact. energy: 2.081 local terms energy: -192.671953 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 1.955 (S_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: 396 Temperature: 1.150000 Total energy: -569.849511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.849511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.467819 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.567 local terms energy: -182.740931 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -58.406 Dist. restrs. and SS energy: 1.618 (S_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: 396 Temperature: 1.200000 Total energy: -554.199560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.199560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.146535 (E_RNA) where: Base-Base interactions energy: -379.487 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.118 local terms energy: -176.541090 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -54.547 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -495.893092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.893092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.657359 (E_RNA) where: Base-Base interactions energy: -327.644 where: short stacking energy: -142.818 Base-Backbone interact. energy: -0.191 local terms energy: -170.821883 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 2.764 (S_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: -493.883689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.883689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.812738 (E_RNA) where: Base-Base interactions energy: -336.907 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.321 local terms energy: -157.585064 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -471.726841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.726841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.119198 (E_RNA) where: Base-Base interactions energy: -319.146 where: short stacking energy: -123.056 Base-Backbone interact. energy: 0.482 local terms energy: -155.455714 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -653.525724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.525724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.170752 (E_RNA) where: Base-Base interactions energy: -446.791 where: short stacking energy: -182.993 Base-Backbone interact. energy: -0.870 local terms energy: -207.508799 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: 1.645 (S_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: -636.912517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.912517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.518086 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -197.990 Base-Backbone interact. energy: -0.569 local terms energy: -204.751875 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -62.175 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -611.787703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.787703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.941148 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -177.179 Base-Backbone interact. energy: -0.864 local terms energy: -196.967955 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -54.157 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -602.548105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.548105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.119152 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -194.383 Base-Backbone interact. energy: -1.090 local terms energy: -195.984615 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -597.073060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.073060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195470 (E_RNA) where: Base-Base interactions energy: -412.464 where: short stacking energy: -187.352 Base-Backbone interact. energy: -0.864 local terms energy: -185.867594 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: 2.122 (S_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: 397 Temperature: 1.150000 Total energy: -588.607879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.607879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504364 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -188.546 Base-Backbone interact. energy: -0.076 local terms energy: -189.158261 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -54.625 Dist. restrs. and SS energy: 2.896 (S_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: 397 Temperature: 1.200000 Total energy: -554.643657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.643657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.595943 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -168.582 Base-Backbone interact. energy: 0.750 local terms energy: -175.983323 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: 2.952 (S_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: -514.144600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.144600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.971182 (E_RNA) where: Base-Base interactions energy: -357.227 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.165 local terms energy: -159.578802 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 2.827 (S_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: 397 Temperature: 1.300000 Total energy: -498.243917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.243917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.913353 (E_RNA) where: Base-Base interactions energy: -354.037 where: short stacking energy: -142.850 Base-Backbone interact. energy: 0.017 local terms energy: -144.893714 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -461.958715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.958715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.914834 (E_RNA) where: Base-Base interactions energy: -324.630 where: short stacking energy: -137.607 Base-Backbone interact. energy: -1.474 local terms energy: -136.810259 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -640.485766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.485766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.915141 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -186.916 Base-Backbone interact. energy: -0.407 local terms energy: -225.517680 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: 2.429 (S_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: 398 Temperature: 0.950000 Total energy: -629.556136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.556136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.521791 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -189.185 Base-Backbone interact. energy: -0.059 local terms energy: -208.831678 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -53.131 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -609.246048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.246048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.508310 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -186.192 Base-Backbone interact. energy: -0.877 local terms energy: -188.436583 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -610.704864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.704864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.901463 (E_RNA) where: Base-Base interactions energy: -414.380 where: short stacking energy: -191.594 Base-Backbone interact. energy: -0.075 local terms energy: -197.446511 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -570.299574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100385 (E_RNA) where: Base-Base interactions energy: -391.645 where: short stacking energy: -179.908 Base-Backbone interact. energy: 0.375 local terms energy: -180.831212 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -561.884209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.884209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010626 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.881 local terms energy: -170.626679 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 1.126 (S_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: 398 Temperature: 1.200000 Total energy: -531.056177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.056177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.510607 (E_RNA) where: Base-Base interactions energy: -366.111 where: short stacking energy: -163.881 Base-Backbone interact. energy: -1.581 local terms energy: -165.819379 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 2.454 (S_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: -544.652719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.588045 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.094 local terms energy: -182.450359 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -487.438425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.438425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.027779 (E_RNA) where: Base-Base interactions energy: -334.068 where: short stacking energy: -147.502 Base-Backbone interact. energy: -1.228 local terms energy: -152.732721 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -455.029531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.029531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.656158 (E_RNA) where: Base-Base interactions energy: -309.903 where: short stacking energy: -118.693 Base-Backbone interact. energy: -1.123 local terms energy: -146.630484 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -651.091577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.091577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.350203 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -190.720 Base-Backbone interact. energy: -0.273 local terms energy: -217.144214 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -64.973 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -621.119817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.119817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.363338 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -186.247 Base-Backbone interact. energy: 2.290 local terms energy: -203.246269 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -57.360 Dist. restrs. and SS energy: 3.244 (S_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: 399 Temperature: 1.000000 Total energy: -608.413043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.413043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.014052 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -182.012 Base-Backbone interact. energy: -0.293 local terms energy: -194.518730 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -591.391734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.391734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460520 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -169.729 Base-Backbone interact. energy: 1.206 local terms energy: -205.878532 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -579.634581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.634581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.555065 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -158.082 Base-Backbone interact. energy: 0.021 local terms energy: -204.238196 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -550.801759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.801759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.956415 (E_RNA) where: Base-Base interactions energy: -373.458 where: short stacking energy: -148.127 Base-Backbone interact. energy: -1.073 local terms energy: -179.426174 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 3.155 (S_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: 399 Temperature: 1.200000 Total energy: -573.099279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.099279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655311 (E_RNA) where: Base-Base interactions energy: -392.663 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.435 local terms energy: -182.557110 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 2.556 (S_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: -534.897049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.897049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.355934 (E_RNA) where: Base-Base interactions energy: -368.932 where: short stacking energy: -155.567 Base-Backbone interact. energy: 3.365 local terms energy: -172.788401 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -484.683732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.683732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.008098 (E_RNA) where: Base-Base interactions energy: -329.563 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.619 local terms energy: -154.825616 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -465.433588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.433588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.746003 (E_RNA) where: Base-Base interactions energy: -313.620 where: short stacking energy: -123.919 Base-Backbone interact. energy: -0.457 local terms energy: -151.668575 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -644.933288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.933288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.070097 (E_RNA) where: Base-Base interactions energy: -450.529 where: short stacking energy: -192.703 Base-Backbone interact. energy: -0.170 local terms energy: -196.371056 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -644.197717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.197717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.940537 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -196.924 Base-Backbone interact. energy: -0.977 local terms energy: -210.295575 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: 1.743 (S_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: 400 Temperature: 1.000000 Total energy: -601.519100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.519100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.057538 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -187.527 Base-Backbone interact. energy: -0.408 local terms energy: -189.777509 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -62.132 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.782012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.782012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.486141 (E_RNA) where: Base-Base interactions energy: -391.255 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.032 local terms energy: -200.198581 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -581.840367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.840367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199205 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -170.788 Base-Backbone interact. energy: -1.762 local terms energy: -185.328944 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 2.359 (S_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: 400 Temperature: 1.150000 Total energy: -594.082045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.082045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399258 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -182.253 Base-Backbone interact. energy: 0.716 local terms energy: -193.741661 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 2.317 (S_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: 400 Temperature: 1.200000 Total energy: -554.262268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.262268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.855014 (E_RNA) where: Base-Base interactions energy: -377.765 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.663 local terms energy: -177.426896 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 1.593 (S_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: -539.350560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.350560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.147830 (E_RNA) where: Base-Base interactions energy: -362.946 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.101 local terms energy: -178.101184 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 1.797 (S_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: 400 Temperature: 1.300000 Total energy: -503.605129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.605129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.838338 (E_RNA) where: Base-Base interactions energy: -347.817 where: short stacking energy: -146.149 Base-Backbone interact. energy: 0.410 local terms energy: -159.431199 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -473.405785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.405785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.547537 (E_RNA) where: Base-Base interactions energy: -333.948 where: short stacking energy: -127.761 Base-Backbone interact. energy: -0.371 local terms energy: -140.228639 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -643.064672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.064672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.483854 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -194.047 Base-Backbone interact. energy: -0.947 local terms energy: -214.232650 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -58.977 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -641.833438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.833438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.163045 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -203.957 Base-Backbone interact. energy: -0.327 local terms energy: -205.433202 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: 3.330 (S_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: 401 Temperature: 1.000000 Total energy: -618.331934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.331934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.147573 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -182.549 Base-Backbone interact. energy: -0.699 local terms energy: -207.249686 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -606.011537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.011537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.722855 (E_RNA) where: Base-Base interactions energy: -416.396 where: short stacking energy: -189.195 Base-Backbone interact. energy: -0.939 local terms energy: -191.388661 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -63.514 Dist. restrs. and SS energy: 2.711 (S_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: 401 Temperature: 1.100000 Total energy: -582.103379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.103379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972260 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -183.236 Base-Backbone interact. energy: -0.066 local terms energy: -191.137753 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -54.683 Dist. restrs. and SS energy: 1.869 (S_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: 401 Temperature: 1.150000 Total energy: -576.201730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.780015 (E_RNA) where: Base-Base interactions energy: -395.086 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.721 local terms energy: -181.972881 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 1.578 (S_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: 401 Temperature: 1.200000 Total energy: -532.508430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.508430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.142727 (E_RNA) where: Base-Base interactions energy: -366.867 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.079 local terms energy: -167.196087 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 1.634 (S_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: -556.056763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.056763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.403327 (E_RNA) where: Base-Base interactions energy: -386.739 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.275 local terms energy: -171.389108 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 2.347 (S_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: 401 Temperature: 1.300000 Total energy: -491.141407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.141407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.087308 (E_RNA) where: Base-Base interactions energy: -344.078 where: short stacking energy: -141.846 Base-Backbone interact. energy: -0.338 local terms energy: -148.671946 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -425.816331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.816331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.614017 (E_RNA) where: Base-Base interactions energy: -294.659 where: short stacking energy: -109.496 Base-Backbone interact. energy: -0.587 local terms energy: -133.367487 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -661.456951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.456951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.348312 (E_RNA) where: Base-Base interactions energy: -459.608 where: short stacking energy: -199.049 Base-Backbone interact. energy: -0.111 local terms energy: -203.629670 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -59.344 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -618.743343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.743343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.294778 (E_RNA) where: Base-Base interactions energy: -420.265 where: short stacking energy: -185.817 Base-Backbone interact. energy: -0.193 local terms energy: -200.836438 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -55.710 Dist. restrs. and SS energy: 2.551 (S_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: 402 Temperature: 1.000000 Total energy: -621.553537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.553537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.989184 (E_RNA) where: Base-Base interactions energy: -409.570 where: short stacking energy: -184.133 Base-Backbone interact. energy: -1.035 local terms energy: -213.384254 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: 2.436 (S_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: 402 Temperature: 1.050000 Total energy: -608.166225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.166225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.505258 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -186.917 Base-Backbone interact. energy: -0.056 local terms energy: -201.948831 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -63.523 Dist. restrs. and SS energy: 3.339 (S_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: 402 Temperature: 1.100000 Total energy: -574.045010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.045010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.868769 (E_RNA) where: Base-Base interactions energy: -390.299 where: short stacking energy: -168.954 Base-Backbone interact. energy: 1.604 local terms energy: -187.173630 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -586.986415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.986415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.740225 (E_RNA) where: Base-Base interactions energy: -383.891 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.006 local terms energy: -204.843387 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. 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: -542.467177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.708437 (E_RNA) where: Base-Base interactions energy: -371.730 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.100 local terms energy: -173.878445 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 3.241 (S_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: 402 Temperature: 1.250000 Total energy: -538.680061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.680061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.141601 (E_RNA) where: Base-Base interactions energy: -367.474 where: short stacking energy: -158.080 Base-Backbone interact. energy: 0.073 local terms energy: -173.739940 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: 2.462 (S_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: 402 Temperature: 1.300000 Total energy: -464.762174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.762174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.011208 (E_RNA) where: Base-Base interactions energy: -313.717 where: short stacking energy: -113.403 Base-Backbone interact. energy: -0.316 local terms energy: -152.979048 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -434.717651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.717651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.671272 (E_RNA) where: Base-Base interactions energy: -304.045 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.098 local terms energy: -131.527737 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -654.309836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.309836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.180035 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -197.835 Base-Backbone interact. energy: -0.102 local terms energy: -214.004494 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -70.060 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -630.150524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.150524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.330998 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -192.805 Base-Backbone interact. energy: -0.181 local terms energy: -210.249671 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 2.180 (S_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: 403 Temperature: 1.000000 Total energy: -621.253478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.253478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.961070 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -196.125 Base-Backbone interact. energy: 0.764 local terms energy: -217.714073 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -596.997891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.997891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.283724 (E_RNA) where: Base-Base interactions energy: -399.890 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.109 local terms energy: -198.283962 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: 1.286 (S_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: 403 Temperature: 1.100000 Total energy: -570.607798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.759160 (E_RNA) where: Base-Base interactions energy: -397.542 where: short stacking energy: -157.942 Base-Backbone interact. energy: 2.241 local terms energy: -177.458531 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -565.481151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.481151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.044145 (E_RNA) where: Base-Base interactions energy: -389.311 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.480 local terms energy: -178.253151 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -574.452898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.452898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.100217 (E_RNA) where: Base-Base interactions energy: -402.736 where: short stacking energy: -178.602 Base-Backbone interact. energy: -0.653 local terms energy: -172.711042 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -472.090887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.090887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.539079 (E_RNA) where: Base-Base interactions energy: -320.703 where: short stacking energy: -135.941 Base-Backbone interact. energy: 2.016 local terms energy: -155.851829 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -527.191721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.191721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.757888 (E_RNA) where: Base-Base interactions energy: -347.495 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.878 local terms energy: -180.384288 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -404.292194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.292194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.738465 (E_RNA) where: Base-Base interactions energy: -278.939 where: short stacking energy: -103.168 Base-Backbone interact. energy: 0.341 local terms energy: -131.140407 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -654.839586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.839586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.553554 (E_RNA) where: Base-Base interactions energy: -443.338 where: short stacking energy: -199.915 Base-Backbone interact. energy: 0.378 local terms energy: -214.592696 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -635.362413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.362413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.780620 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -195.913 Base-Backbone interact. energy: -0.083 local terms energy: -211.481776 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -605.043964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.043964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.576830 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -179.840 Base-Backbone interact. energy: -0.345 local terms energy: -208.470060 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -606.058737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.058737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.130720 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -182.070 Base-Backbone interact. energy: -1.511 local terms energy: -187.917916 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -57.894 Dist. restrs. and SS energy: 2.072 (S_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: 404 Temperature: 1.100000 Total energy: -585.177042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.177042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685058 (E_RNA) where: Base-Base interactions energy: -402.121 where: short stacking energy: -163.520 Base-Backbone interact. energy: 3.610 local terms energy: -189.174339 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -559.464133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.464133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.561291 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.287 local terms energy: -176.875113 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -555.687966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.687966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.713582 (E_RNA) where: Base-Base interactions energy: -372.987 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.169 local terms energy: -184.557327 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -478.570240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.570240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.703212 (E_RNA) where: Base-Base interactions energy: -335.092 where: short stacking energy: -136.987 Base-Backbone interact. energy: 4.096 local terms energy: -149.707066 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -511.889617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.889617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.928177 (E_RNA) where: Base-Base interactions energy: -364.139 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.837 local terms energy: -148.951544 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -421.828594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.828594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.751810 (E_RNA) where: Base-Base interactions energy: -279.565 where: short stacking energy: -118.410 Base-Backbone interact. energy: 2.277 local terms energy: -146.463216 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -664.187338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.187338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.345245 (E_RNA) where: Base-Base interactions energy: -458.650 where: short stacking energy: -207.199 Base-Backbone interact. energy: -0.266 local terms energy: -208.429057 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -644.556539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.556539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.223367 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -188.217 Base-Backbone interact. energy: -0.074 local terms energy: -219.047444 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -65.306 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -631.499191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.499191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.497529 (E_RNA) where: Base-Base interactions energy: -425.437 where: short stacking energy: -181.970 Base-Backbone interact. energy: -0.529 local terms energy: -207.531879 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -61.931 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -597.523690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.645378 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -178.398 Base-Backbone interact. energy: 0.169 local terms energy: -201.903471 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: 2.122 (S_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: 405 Temperature: 1.100000 Total energy: -567.946736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.946736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236042 (E_RNA) where: Base-Base interactions energy: -385.551 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.760 local terms energy: -183.924441 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -573.607360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.418130 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -177.843 Base-Backbone interact. energy: -0.527 local terms energy: -173.134944 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. 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: -543.490439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.490439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.127680 (E_RNA) where: Base-Base interactions energy: -379.515 where: short stacking energy: -166.056 Base-Backbone interact. energy: 0.650 local terms energy: -167.262435 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: 2.637 (S_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: 405 Temperature: 1.250000 Total energy: -539.400858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.400858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.402530 (E_RNA) where: Base-Base interactions energy: -371.652 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.746 local terms energy: -170.004990 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -423.744555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.744555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.220366 (E_RNA) where: Base-Base interactions energy: -279.330 where: short stacking energy: -110.014 Base-Backbone interact. energy: -0.113 local terms energy: -148.777755 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -468.761701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.761701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.451617 (E_RNA) where: Base-Base interactions energy: -326.068 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.021 local terms energy: -144.362195 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -654.126695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.126695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.671038 (E_RNA) where: Base-Base interactions energy: -445.982 where: short stacking energy: -200.554 Base-Backbone interact. energy: -0.211 local terms energy: -208.478467 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -646.640378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.640378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.965257 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -198.705 Base-Backbone interact. energy: -1.283 local terms energy: -213.310842 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -65.316 Dist. restrs. and SS energy: 2.325 (S_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: 406 Temperature: 1.000000 Total energy: -620.706265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.706265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.214616 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -191.778 Base-Backbone interact. energy: -0.839 local terms energy: -194.355208 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -63.820 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -595.725881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.725881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.074190 (E_RNA) where: Base-Base interactions energy: -402.082 where: short stacking energy: -176.504 Base-Backbone interact. energy: 0.427 local terms energy: -197.418280 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 3.348 (S_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: 406 Temperature: 1.100000 Total energy: -581.029776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.029776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.983242 (E_RNA) where: Base-Base interactions energy: -401.243 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.801 local terms energy: -180.939131 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -56.701 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -587.843424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.843424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.235755 (E_RNA) where: Base-Base interactions energy: -391.536 where: short stacking energy: -173.848 Base-Backbone interact. energy: -1.499 local terms energy: -197.200888 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -549.285423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.285423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.003166 (E_RNA) where: Base-Base interactions energy: -386.004 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.437 local terms energy: -165.561929 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 2.718 (S_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: 406 Temperature: 1.250000 Total energy: -549.696275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.696275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.354643 (E_RNA) where: Base-Base interactions energy: -378.959 where: short stacking energy: -152.533 Base-Backbone interact. energy: 0.320 local terms energy: -172.716308 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -528.689211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.689211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.258014 (E_RNA) where: Base-Base interactions energy: -370.090 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.659 local terms energy: -160.508681 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -421.615125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.615125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.875346 (E_RNA) where: Base-Base interactions energy: -276.387 where: short stacking energy: -113.450 Base-Backbone interact. energy: -0.352 local terms energy: -150.136358 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -639.503163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.503163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.763656 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -189.086 Base-Backbone interact. energy: -0.012 local terms energy: -224.257232 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: 1.260 (S_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: 407 Temperature: 0.950000 Total energy: -644.531694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.531694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.394996 (E_RNA) where: Base-Base interactions energy: -441.346 where: short stacking energy: -194.052 Base-Backbone interact. energy: -0.589 local terms energy: -205.460444 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -644.696220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.696220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.995112 (E_RNA) where: Base-Base interactions energy: -439.578 where: short stacking energy: -201.950 Base-Backbone interact. energy: -0.769 local terms energy: -206.647903 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -63.946 Dist. restrs. and SS energy: 2.299 (S_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: 407 Temperature: 1.050000 Total energy: -582.071682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273012 (E_RNA) where: Base-Base interactions energy: -393.529 where: short stacking energy: -167.883 Base-Backbone interact. energy: 0.421 local terms energy: -191.164790 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. 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: -589.327493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.327493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165330 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.234 local terms energy: -189.824241 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: 1.838 (S_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: 407 Temperature: 1.150000 Total energy: -556.013141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.013141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006147 (E_RNA) where: Base-Base interactions energy: -373.789 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.246 local terms energy: -183.970948 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -54.631 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -574.391742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.391742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.878269 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -196.734 Base-Backbone interact. energy: -0.775 local terms energy: -175.246499 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 2.487 (S_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: 407 Temperature: 1.250000 Total energy: -553.914749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.914749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794211 (E_RNA) where: Base-Base interactions energy: -377.725 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.304 local terms energy: -176.765579 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -502.569570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.569570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.319998 (E_RNA) where: Base-Base interactions energy: -354.101 where: short stacking energy: -151.539 Base-Backbone interact. energy: -1.123 local terms energy: -148.095209 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -397.794336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.794336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.244905 (E_RNA) where: Base-Base interactions energy: -275.092 where: short stacking energy: -103.831 Base-Backbone interact. energy: 0.188 local terms energy: -126.341077 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. 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: -648.640547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.640547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.849383 (E_RNA) where: Base-Base interactions energy: -460.179 where: short stacking energy: -203.302 Base-Backbone interact. energy: -0.457 local terms energy: -190.213742 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -60.951 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -642.998658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.998658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.864601 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -184.972 Base-Backbone interact. energy: -0.138 local terms energy: -215.874682 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. 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: -626.078342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.078342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.439261 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -188.996 Base-Backbone interact. energy: -0.539 local terms energy: -196.667754 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -630.537693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.537693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.229364 (E_RNA) where: Base-Base interactions energy: -432.370 where: short stacking energy: -203.277 Base-Backbone interact. energy: 0.093 local terms energy: -199.952629 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -63.564 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. 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: -604.950082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.950082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.642410 (E_RNA) where: Base-Base interactions energy: -398.778 where: short stacking energy: -183.064 Base-Backbone interact. energy: -0.999 local terms energy: -207.865602 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -62.019 Dist. restrs. and SS energy: 2.692 (S_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: 408 Temperature: 1.150000 Total energy: -577.812952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102474 (E_RNA) where: Base-Base interactions energy: -405.406 where: short stacking energy: -181.922 Base-Backbone interact. energy: 4.965 local terms energy: -178.660800 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. 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: -536.133344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.133344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.673915 (E_RNA) where: Base-Base interactions energy: -372.630 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.875 local terms energy: -164.168295 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 1.541 (S_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: 408 Temperature: 1.250000 Total energy: -551.038814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.038814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.675187 (E_RNA) where: Base-Base interactions energy: -364.274 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.871 local terms energy: -188.529968 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -499.401340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.401340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.604147 (E_RNA) where: Base-Base interactions energy: -343.675 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.345 local terms energy: -159.584013 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 4.203 (S_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: 408 Temperature: 1.350000 Total energy: -430.598222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.598222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.969546 (E_RNA) where: Base-Base interactions energy: -297.300 where: short stacking energy: -110.374 Base-Backbone interact. energy: 1.202 local terms energy: -135.871725 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. 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: -659.663138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.663138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.784607 (E_RNA) where: Base-Base interactions energy: -445.584 where: short stacking energy: -195.542 Base-Backbone interact. energy: -0.027 local terms energy: -216.173763 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -635.077073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.077073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.373752 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -186.090 Base-Backbone interact. energy: -0.212 local terms energy: -204.574244 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. 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: -603.243944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.243944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.178658 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -177.222 Base-Backbone interact. energy: -0.064 local terms energy: -175.386290 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -619.265628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.265628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.926842 (E_RNA) where: Base-Base interactions energy: -418.097 where: short stacking energy: -179.026 Base-Backbone interact. energy: -0.627 local terms energy: -203.202286 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -597.154216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.154216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.834508 (E_RNA) where: Base-Base interactions energy: -413.140 where: short stacking energy: -185.856 Base-Backbone interact. energy: -0.617 local terms energy: -185.077782 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -60.973 Dist. restrs. and SS energy: 1.680 (S_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: 409 Temperature: 1.150000 Total energy: -557.939190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.939190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.043134 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.620 local terms energy: -175.768917 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -54.881 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. 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: -555.876738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.876738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.171921 (E_RNA) where: Base-Base interactions energy: -384.963 where: short stacking energy: -167.338 Base-Backbone interact. energy: 0.939 local terms energy: -173.147427 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 1.295 (S_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: -529.208847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.208847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056289 (E_RNA) where: Base-Base interactions energy: -375.940 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.065 local terms energy: -156.051836 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -517.021786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.021786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.713809 (E_RNA) where: Base-Base interactions energy: -345.294 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.435 local terms energy: -172.985479 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 1.692 (S_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: 409 Temperature: 1.350000 Total energy: -438.071182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.071182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.387273 (E_RNA) where: Base-Base interactions energy: -289.238 where: short stacking energy: -112.305 Base-Backbone interact. energy: -0.395 local terms energy: -148.754262 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. 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: -664.049898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.049898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.937949 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -200.556 Base-Backbone interact. energy: -0.625 local terms energy: -226.249108 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -68.258 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -649.656224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.656224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.132480 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -207.617 Base-Backbone interact. energy: -0.137 local terms energy: -217.137542 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -62.171 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -640.086046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.086046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.917740 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -191.387 Base-Backbone interact. energy: 0.381 local terms energy: -214.822740 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -60.187 Dist. restrs. and SS energy: 1.832 (S_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: 410 Temperature: 1.050000 Total energy: -608.068115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.068115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.465092 (E_RNA) where: Base-Base interactions energy: -411.941 where: short stacking energy: -189.886 Base-Backbone interact. energy: -0.020 local terms energy: -197.504914 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -599.637622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.214669 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -176.359 Base-Backbone interact. energy: 0.113 local terms energy: -201.110524 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 2.577 (S_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: 410 Temperature: 1.150000 Total energy: -555.963623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.827697 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -177.826 Base-Backbone interact. energy: 3.291 local terms energy: -170.379730 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. 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: -556.992792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.992792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.485972 (E_RNA) where: Base-Base interactions energy: -386.450 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.474 local terms energy: -172.561875 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 2.493 (S_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: -505.480833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.480833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.561338 (E_RNA) where: Base-Base interactions energy: -343.940 where: short stacking energy: -127.098 Base-Backbone interact. energy: -0.299 local terms energy: -162.322559 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -515.976649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.976649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.384233 (E_RNA) where: Base-Base interactions energy: -343.540 where: short stacking energy: -148.841 Base-Backbone interact. energy: -0.809 local terms energy: -174.034628 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -489.440521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.440521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.129976 (E_RNA) where: Base-Base interactions energy: -330.042 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.604 local terms energy: -159.484300 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. 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: -664.989735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.989735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.511067 (E_RNA) where: Base-Base interactions energy: -452.883 where: short stacking energy: -206.507 Base-Backbone interact. energy: -0.221 local terms energy: -214.407617 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -65.593 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -634.043810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.043810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.168639 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -195.642 Base-Backbone interact. energy: -0.735 local terms energy: -205.621052 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -631.357004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.357004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.124752 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -204.287 Base-Backbone interact. energy: 6.148 local terms energy: -208.164625 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 1.768 (S_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: 411 Temperature: 1.050000 Total energy: -599.749643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.749643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.438442 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -171.591 Base-Backbone interact. energy: -1.774 local terms energy: -187.963007 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. 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: -591.243631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.243631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.338695 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -179.180 Base-Backbone interact. energy: -0.187 local terms energy: -191.805073 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -54.685 Dist. restrs. and SS energy: 2.095 (S_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: 411 Temperature: 1.150000 Total energy: -561.240651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997165 (E_RNA) where: Base-Base interactions energy: -366.579 where: short stacking energy: -159.787 Base-Backbone interact. energy: 0.996 local terms energy: -197.414046 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. 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: -552.592854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.592854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719973 (E_RNA) where: Base-Base interactions energy: -383.405 where: short stacking energy: -178.717 Base-Backbone interact. energy: 2.719 local terms energy: -175.033850 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 3.127 (S_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: -529.139526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.139526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.957096 (E_RNA) where: Base-Base interactions energy: -342.058 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.747 local terms energy: -187.151667 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -481.727397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.727397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.906707 (E_RNA) where: Base-Base interactions energy: -321.577 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.077 local terms energy: -162.252730 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -443.084090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.084090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.891329 (E_RNA) where: Base-Base interactions energy: -304.782 where: short stacking energy: -129.332 Base-Backbone interact. energy: -0.189 local terms energy: -140.920428 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. 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: -664.969375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.969375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.721360 (E_RNA) where: Base-Base interactions energy: -449.589 where: short stacking energy: -211.325 Base-Backbone interact. energy: -1.428 local terms energy: -215.704178 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -644.546549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.546549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.406532 (E_RNA) where: Base-Base interactions energy: -436.964 where: short stacking energy: -194.615 Base-Backbone interact. energy: -0.910 local terms energy: -208.532222 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -64.158 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -606.227062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.227062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.881931 (E_RNA) where: Base-Base interactions energy: -400.675 where: short stacking energy: -183.575 Base-Backbone interact. energy: -0.720 local terms energy: -208.486637 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 3.655 (S_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: -591.364059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.364059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734339 (E_RNA) where: Base-Base interactions energy: -402.361 where: short stacking energy: -180.644 Base-Backbone interact. energy: -0.096 local terms energy: -191.276623 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -593.634185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.634185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308569 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -179.616 Base-Backbone interact. energy: 0.503 local terms energy: -189.633202 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -56.659 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. 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: -597.484436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.484436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.938820 (E_RNA) where: Base-Base interactions energy: -404.993 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.322 local terms energy: -193.624445 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -59.124 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -571.686047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.686047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.201828 (E_RNA) where: Base-Base interactions energy: -402.203 where: short stacking energy: -173.858 Base-Backbone interact. energy: 2.135 local terms energy: -173.134386 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 1.516 (S_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: 412 Temperature: 1.250000 Total energy: -540.680383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.680383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.793921 (E_RNA) where: Base-Base interactions energy: -365.029 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.374 local terms energy: -178.390640 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -505.831122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.831122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.939924 (E_RNA) where: Base-Base interactions energy: -337.085 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.430 local terms energy: -169.425452 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -490.451374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.451374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.263258 (E_RNA) where: Base-Base interactions energy: -315.024 where: short stacking energy: -132.670 Base-Backbone interact. energy: -0.831 local terms energy: -176.408104 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. 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: -664.666392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.666392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.453898 (E_RNA) where: Base-Base interactions energy: -458.345 where: short stacking energy: -201.476 Base-Backbone interact. energy: -0.622 local terms energy: -207.486744 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -625.396089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.396089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.556881 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -183.243 Base-Backbone interact. energy: -0.109 local terms energy: -212.738860 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -64.075 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -644.273709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.273709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.128271 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -208.644 Base-Backbone interact. energy: -0.055 local terms energy: -203.083186 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -63.346 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -595.507071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.507071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.989358 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -189.000 Base-Backbone interact. energy: -0.433 local terms energy: -181.708840 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -54.986 Dist. restrs. and SS energy: 1.482 (S_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: 413 Temperature: 1.100000 Total energy: -579.620727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.620727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986844 (E_RNA) where: Base-Base interactions energy: -391.319 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.094 local terms energy: -190.574388 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -54.967 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -585.136578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.136578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246924 (E_RNA) where: Base-Base interactions energy: -398.395 where: short stacking energy: -178.390 Base-Backbone interact. energy: 0.320 local terms energy: -189.171370 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -55.384 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -563.602572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.602572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.493964 (E_RNA) where: Base-Base interactions energy: -373.731 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.029 local terms energy: -191.733914 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -549.950140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.950140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.374739 (E_RNA) where: Base-Base interactions energy: -378.279 where: short stacking energy: -171.523 Base-Backbone interact. energy: 0.871 local terms energy: -175.966461 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 3.425 (S_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: 413 Temperature: 1.300000 Total energy: -503.942381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.942381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.320692 (E_RNA) where: Base-Base interactions energy: -343.274 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.636 local terms energy: -160.410815 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -478.839933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.839933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.987468 (E_RNA) where: Base-Base interactions energy: -321.751 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.169 local terms energy: -158.066871 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -668.278380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.278380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.227691 (E_RNA) where: Base-Base interactions energy: -455.914 where: short stacking energy: -199.131 Base-Backbone interact. energy: -0.286 local terms energy: -214.027644 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -67.425 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -626.560185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.560185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.570908 (E_RNA) where: Base-Base interactions energy: -429.182 where: short stacking energy: -198.653 Base-Backbone interact. energy: -0.485 local terms energy: -198.903103 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -623.233158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.233158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.503434 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -187.360 Base-Backbone interact. energy: 0.294 local terms energy: -216.583583 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -623.970558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.970558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.602291 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -193.338 Base-Backbone interact. energy: -0.984 local terms energy: -196.995333 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -59.016 Dist. restrs. and SS energy: 2.632 (S_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: 414 Temperature: 1.100000 Total energy: -577.321800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.321800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.019452 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.140 local terms energy: -186.332008 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -570.520822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.504077 (E_RNA) where: Base-Base interactions energy: -396.928 where: short stacking energy: -175.433 Base-Backbone interact. energy: -0.069 local terms energy: -175.507713 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -559.501926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.501926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.682708 (E_RNA) where: Base-Base interactions energy: -360.662 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.393 local terms energy: -199.627955 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -516.694749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.694749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.998391 (E_RNA) where: Base-Base interactions energy: -349.854 where: short stacking energy: -157.303 Base-Backbone interact. energy: 3.044 local terms energy: -177.188030 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -525.401996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.401996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.275780 (E_RNA) where: Base-Base interactions energy: -346.580 where: short stacking energy: -132.442 Base-Backbone interact. energy: 2.787 local terms energy: -182.482966 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.874 (S_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: 414 Temperature: 1.350000 Total energy: -502.691820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.691820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.339458 (E_RNA) where: Base-Base interactions energy: -338.306 where: short stacking energy: -151.395 Base-Backbone interact. energy: 0.015 local terms energy: -168.049085 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -658.205503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.205503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.573510 (E_RNA) where: Base-Base interactions energy: -443.527 where: short stacking energy: -196.507 Base-Backbone interact. energy: -0.011 local terms energy: -217.035490 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -638.341610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.341610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.753237 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -191.037 Base-Backbone interact. energy: -0.062 local terms energy: -220.338832 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -619.531968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.531968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.752060 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -178.986 Base-Backbone interact. energy: -0.093 local terms energy: -203.726286 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -64.628 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -605.038344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.038344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923617 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -183.518 Base-Backbone interact. energy: -0.489 local terms energy: -204.876444 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 2.885 (S_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: 415 Temperature: 1.100000 Total energy: -591.367045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.327820 (E_RNA) where: Base-Base interactions energy: -395.681 where: short stacking energy: -178.214 Base-Backbone interact. energy: -0.128 local terms energy: -197.518997 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. 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: -566.555162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.369415 (E_RNA) where: Base-Base interactions energy: -378.091 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.355 local terms energy: -189.923804 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: 1.814 (S_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: 415 Temperature: 1.200000 Total energy: -561.632650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.632650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518636 (E_RNA) where: Base-Base interactions energy: -387.121 where: short stacking energy: -160.735 Base-Backbone interact. energy: 1.889 local terms energy: -177.286646 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -509.937044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.937044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.602036 (E_RNA) where: Base-Base interactions energy: -341.621 where: short stacking energy: -146.214 Base-Backbone interact. energy: -1.731 local terms energy: -169.250522 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -515.628953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.628953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.091996 (E_RNA) where: Base-Base interactions energy: -343.689 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.010 local terms energy: -173.393731 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 1.463 (S_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: 415 Temperature: 1.350000 Total energy: -485.359595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.359595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.885543 (E_RNA) where: Base-Base interactions energy: -328.179 where: short stacking energy: -140.149 Base-Backbone interact. energy: -0.777 local terms energy: -159.929077 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. 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: -656.299694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.299694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.444773 (E_RNA) where: Base-Base interactions energy: -450.904 where: short stacking energy: -196.910 Base-Backbone interact. energy: -0.626 local terms energy: -206.914479 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. 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: -635.204303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.204303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.058428 (E_RNA) where: Base-Base interactions energy: -420.040 where: short stacking energy: -181.707 Base-Backbone interact. energy: -0.512 local terms energy: -217.506694 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -605.589404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.589404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.411250 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -179.011 Base-Backbone interact. energy: -0.287 local terms energy: -197.876566 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -632.902116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.902116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.104310 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -184.460 Base-Backbone interact. energy: -0.151 local terms energy: -218.914228 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: 2.202 (S_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: 416 Temperature: 1.100000 Total energy: -607.682789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.682789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.715183 (E_RNA) where: Base-Base interactions energy: -417.274 where: short stacking energy: -181.485 Base-Backbone interact. energy: -0.514 local terms energy: -191.927684 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. 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: -554.918418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.918418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447672 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.950 local terms energy: -168.208017 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -549.785326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.785326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.470937 (E_RNA) where: Base-Base interactions energy: -365.955 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.701 local terms energy: -185.814911 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 2.686 (S_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: 416 Temperature: 1.250000 Total energy: -523.126901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.126901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.646736 (E_RNA) where: Base-Base interactions energy: -354.112 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.073 local terms energy: -172.461955 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 3.520 (S_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: 416 Temperature: 1.300000 Total energy: -504.385546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.385546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.005788 (E_RNA) where: Base-Base interactions energy: -344.432 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.587 local terms energy: -161.987356 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -469.708916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.708916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.253994 (E_RNA) where: Base-Base interactions energy: -315.838 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.502 local terms energy: -156.913392 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. 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: -657.615778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.615778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.477798 (E_RNA) where: Base-Base interactions energy: -448.470 where: short stacking energy: -207.018 Base-Backbone interact. energy: -0.428 local terms energy: -210.579283 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -68.883 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. 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: -640.019447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.019447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.139899 (E_RNA) where: Base-Base interactions energy: -425.450 where: short stacking energy: -189.723 Base-Backbone interact. energy: -0.661 local terms energy: -216.029121 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -614.366411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.366411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.330025 (E_RNA) where: Base-Base interactions energy: -410.657 where: short stacking energy: -175.738 Base-Backbone interact. energy: 1.439 local terms energy: -207.112425 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -607.563774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.563774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.109565 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.008 local terms energy: -197.637997 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: 1.546 (S_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: 417 Temperature: 1.100000 Total energy: -597.180632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.180632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.768010 (E_RNA) where: Base-Base interactions energy: -406.314 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.126 local terms energy: -192.327251 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 1.587 (S_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: 417 Temperature: 1.150000 Total energy: -555.376357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.376357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.314525 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -162.252 Base-Backbone interact. energy: 0.280 local terms energy: -180.200571 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -542.995083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.995083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.205600 (E_RNA) where: Base-Base interactions energy: -360.921 where: short stacking energy: -164.490 Base-Backbone interact. energy: 0.169 local terms energy: -188.453427 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -504.872334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.872334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.208262 (E_RNA) where: Base-Base interactions energy: -336.857 where: short stacking energy: -139.897 Base-Backbone interact. energy: 0.558 local terms energy: -169.909407 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 1.336 (S_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: 417 Temperature: 1.300000 Total energy: -487.651069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.651069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.983332 (E_RNA) where: Base-Base interactions energy: -334.226 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.901 local terms energy: -157.856414 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -463.296657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.296657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.010061 (E_RNA) where: Base-Base interactions energy: -325.825 where: short stacking energy: -135.478 Base-Backbone interact. energy: -1.547 local terms energy: -140.637862 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. 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: -666.722612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.722612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.483250 (E_RNA) where: Base-Base interactions energy: -445.553 where: short stacking energy: -200.686 Base-Backbone interact. energy: -0.292 local terms energy: -222.638280 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. 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: -637.172219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.172219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.926700 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -198.759 Base-Backbone interact. energy: -1.274 local terms energy: -215.956091 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -65.966 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -642.159144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.159144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.984553 (E_RNA) where: Base-Base interactions energy: -442.630 where: short stacking energy: -192.716 Base-Backbone interact. energy: -0.485 local terms energy: -200.869107 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -613.469729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.469729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.879609 (E_RNA) where: Base-Base interactions energy: -412.625 where: short stacking energy: -190.152 Base-Backbone interact. energy: -0.018 local terms energy: -202.236508 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -57.274 Dist. restrs. and SS energy: 1.410 (S_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: 418 Temperature: 1.100000 Total energy: -577.746698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.746698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.402524 (E_RNA) where: Base-Base interactions energy: -396.712 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.877 local terms energy: -182.813594 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -584.163378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.163378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.308721 (E_RNA) where: Base-Base interactions energy: -401.670 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.760 local terms energy: -184.878861 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -552.538568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.538568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.367840 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -163.186 Base-Backbone interact. energy: -1.136 local terms energy: -181.800944 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -536.854267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.854267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.485481 (E_RNA) where: Base-Base interactions energy: -364.808 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.033 local terms energy: -175.644702 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -467.957005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.957005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.445288 (E_RNA) where: Base-Base interactions energy: -320.448 where: short stacking energy: -138.902 Base-Backbone interact. energy: 1.735 local terms energy: -150.731791 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -457.380067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.380067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.888807 (E_RNA) where: Base-Base interactions energy: -320.174 where: short stacking energy: -144.818 Base-Backbone interact. energy: 1.360 local terms energy: -149.075581 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 10.509 (S_DIST_RNA) chem. 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: -670.062771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.062771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.025924 (E_RNA) where: Base-Base interactions energy: -457.947 where: short stacking energy: -196.193 Base-Backbone interact. energy: -0.306 local terms energy: -214.773266 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -639.193172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.193172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.349743 (E_RNA) where: Base-Base interactions energy: -445.123 where: short stacking energy: -199.601 Base-Backbone interact. energy: -0.073 local terms energy: -196.153428 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -58.884 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -622.673322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.673322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.084560 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -187.620 Base-Backbone interact. energy: -0.813 local terms energy: -203.193574 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -63.087 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -608.667417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.667417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.567791 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -175.398 Base-Backbone interact. energy: -0.689 local terms energy: -200.008288 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -552.567453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.567453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.112716 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -161.384 Base-Backbone interact. energy: 0.377 local terms energy: -177.699938 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 2.545 (S_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: -568.365469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.365469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354654 (E_RNA) where: Base-Base interactions energy: -383.870 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.043 local terms energy: -187.442283 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -553.087421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.087421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.303532 (E_RNA) where: Base-Base interactions energy: -379.738 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.044 local terms energy: -174.521802 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -545.776845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.776845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.672484 (E_RNA) where: Base-Base interactions energy: -373.881 where: short stacking energy: -161.392 Base-Backbone interact. energy: 0.594 local terms energy: -174.385420 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -491.007436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.007436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.151637 (E_RNA) where: Base-Base interactions energy: -320.718 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.207 local terms energy: -172.226535 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -457.910816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.910816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.731180 (E_RNA) where: Base-Base interactions energy: -319.125 where: short stacking energy: -138.431 Base-Backbone interact. energy: 0.454 local terms energy: -140.060170 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. 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: -654.308510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.308510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.309713 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -197.176 Base-Backbone interact. energy: -0.948 local terms energy: -215.103531 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -62.591 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -646.110548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.110548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.619310 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -191.093 Base-Backbone interact. energy: -0.377 local terms energy: -207.976174 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -64.234 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -610.986246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.986246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.628938 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -182.416 Base-Backbone interact. energy: -0.190 local terms energy: -195.107378 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -602.588460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.588460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.871201 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -184.085 Base-Backbone interact. energy: -0.428 local terms energy: -203.431106 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -581.720554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.720554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.634542 (E_RNA) where: Base-Base interactions energy: -394.182 where: short stacking energy: -180.258 Base-Backbone interact. energy: 0.162 local terms energy: -190.614655 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: 2.914 (S_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: -529.700779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.700779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.475041 (E_RNA) where: Base-Base interactions energy: -360.018 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.284 local terms energy: -171.172611 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -575.084772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.084772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.365434 (E_RNA) where: Base-Base interactions energy: -383.094 where: short stacking energy: -177.892 Base-Backbone interact. energy: 1.209 local terms energy: -195.480482 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -519.977922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.977922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.917468 (E_RNA) where: Base-Base interactions energy: -355.151 where: short stacking energy: -148.290 Base-Backbone interact. energy: -0.163 local terms energy: -166.603109 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -491.474121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.474121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.137601 (E_RNA) where: Base-Base interactions energy: -330.879 where: short stacking energy: -133.624 Base-Backbone interact. energy: -0.843 local terms energy: -160.415821 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.663 (S_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: 420 Temperature: 1.350000 Total energy: -506.487069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.487069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.532023 (E_RNA) where: Base-Base interactions energy: -341.489 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.524 local terms energy: -168.518565 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. 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: -666.891607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.891607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.556432 (E_RNA) where: Base-Base interactions energy: -455.274 where: short stacking energy: -208.592 Base-Backbone interact. energy: -0.034 local terms energy: -213.248791 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. 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: -622.116398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.116398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.361911 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -184.232 Base-Backbone interact. energy: -0.142 local terms energy: -210.780388 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -60.281 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -620.485166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.485166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.375314 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -195.746 Base-Backbone interact. energy: -0.239 local terms energy: -201.512894 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -62.346 Dist. restrs. and SS energy: 2.890 (S_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: -589.443844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.008474 (E_RNA) where: Base-Base interactions energy: -387.602 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.188 local terms energy: -203.219002 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -585.995631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682294 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.757 local terms energy: -192.767278 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -554.977819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.977819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.878824 (E_RNA) where: Base-Base interactions energy: -384.472 where: short stacking energy: -155.010 Base-Backbone interact. energy: 1.063 local terms energy: -173.470631 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -542.336256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.336256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.103536 (E_RNA) where: Base-Base interactions energy: -368.044 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.410 local terms energy: -174.648797 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -538.713203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.713203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.941942 (E_RNA) where: Base-Base interactions energy: -382.568 where: short stacking energy: -152.565 Base-Backbone interact. energy: -1.245 local terms energy: -157.128555 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 2.229 (S_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: 421 Temperature: 1.300000 Total energy: -514.119861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.119861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.653000 (E_RNA) where: Base-Base interactions energy: -341.434 where: short stacking energy: -141.335 Base-Backbone interact. energy: -1.610 local terms energy: -172.609253 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 1.533 (S_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: 421 Temperature: 1.350000 Total energy: -428.539846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.539846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.802461 (E_RNA) where: Base-Base interactions energy: -278.311 where: short stacking energy: -109.102 Base-Backbone interact. energy: -1.941 local terms energy: -150.550745 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. 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: -652.870420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.870420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.153955 (E_RNA) where: Base-Base interactions energy: -440.442 where: short stacking energy: -197.850 Base-Backbone interact. energy: 0.213 local terms energy: -214.924395 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. 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: -604.449803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.449803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.000215 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.489 local terms energy: -184.197148 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 1.550 (S_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: 422 Temperature: 1.000000 Total energy: -603.419840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.419840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.539213 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -179.917 Base-Backbone interact. energy: -0.833 local terms energy: -203.045380 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -622.767548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.767548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.910515 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -198.783 Base-Backbone interact. energy: -0.041 local terms energy: -201.910721 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -597.934699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.965203 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -174.082 Base-Backbone interact. energy: 0.910 local terms energy: -197.535633 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -56.333 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -548.423326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.423326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.385114 (E_RNA) where: Base-Base interactions energy: -371.000 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.190 local terms energy: -179.194970 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -536.177319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.177319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.430790 (E_RNA) where: Base-Base interactions energy: -352.957 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.934 local terms energy: -182.539415 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -553.731553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.731553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.905982 (E_RNA) where: Base-Base interactions energy: -381.507 where: short stacking energy: -174.469 Base-Backbone interact. energy: -0.127 local terms energy: -172.271147 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.174 (S_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: 422 Temperature: 1.300000 Total energy: -523.120425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.120425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.773393 (E_RNA) where: Base-Base interactions energy: -367.429 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.561 local terms energy: -156.783178 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 1.653 (S_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: 422 Temperature: 1.350000 Total energy: -448.054504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.054504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.734249 (E_RNA) where: Base-Base interactions energy: -280.193 where: short stacking energy: -143.476 Base-Backbone interact. energy: 0.556 local terms energy: -172.097652 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. 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: -660.186711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.186711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.631860 (E_RNA) where: Base-Base interactions energy: -436.436 where: short stacking energy: -197.855 Base-Backbone interact. energy: -0.014 local terms energy: -226.182161 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -619.426719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.426719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.856493 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -179.449 Base-Backbone interact. energy: -0.144 local terms energy: -198.876704 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -597.835033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.835033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.540679 (E_RNA) where: Base-Base interactions energy: -407.397 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.094 local terms energy: -192.049954 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -600.636894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.636894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263853 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -181.437 Base-Backbone interact. energy: 2.070 local terms energy: -200.892562 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -55.312 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -591.689000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.547974 (E_RNA) where: Base-Base interactions energy: -397.336 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.307 local terms energy: -195.905003 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. 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: -576.567556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.366763 (E_RNA) where: Base-Base interactions energy: -378.072 where: short stacking energy: -174.074 Base-Backbone interact. energy: 0.836 local terms energy: -201.130285 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -550.707368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.707368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.522724 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.194 local terms energy: -153.492056 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 1.815 (S_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: 423 Temperature: 1.250000 Total energy: -542.116751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.116751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.210396 (E_RNA) where: Base-Base interactions energy: -374.044 where: short stacking energy: -164.737 Base-Backbone interact. energy: -1.068 local terms energy: -169.098108 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -509.109417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.109417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.430791 (E_RNA) where: Base-Base interactions energy: -353.012 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.337 local terms energy: -158.082608 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 2.321 (S_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: 423 Temperature: 1.350000 Total energy: -476.640801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.640801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.981609 (E_RNA) where: Base-Base interactions energy: -320.179 where: short stacking energy: -141.382 Base-Backbone interact. energy: -0.835 local terms energy: -157.967560 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. 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: -659.889322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.889322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.991117 (E_RNA) where: Base-Base interactions energy: -450.462 where: short stacking energy: -202.554 Base-Backbone interact. energy: -0.144 local terms energy: -211.385454 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -609.282501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.282501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.486817 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -190.385 Base-Backbone interact. energy: -0.492 local terms energy: -197.454504 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -622.649844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.649844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.691698 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -185.294 Base-Backbone interact. energy: -0.836 local terms energy: -202.361874 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -610.578941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.578941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.859078 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -196.998 Base-Backbone interact. energy: -0.023 local terms energy: -196.171187 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -577.205841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.205841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.425323 (E_RNA) where: Base-Base interactions energy: -381.075 where: short stacking energy: -159.383 Base-Backbone interact. energy: 1.364 local terms energy: -199.714220 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. 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: -565.933814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.938831 (E_RNA) where: Base-Base interactions energy: -386.428 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.136 local terms energy: -181.374725 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. 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: -546.972676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.972676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.293831 (E_RNA) where: Base-Base interactions energy: -360.613 where: short stacking energy: -150.945 Base-Backbone interact. energy: 1.336 local terms energy: -190.016534 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 2.321 (S_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: -539.255217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.255217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.346800 (E_RNA) where: Base-Base interactions energy: -368.327 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.241 local terms energy: -173.779527 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -490.259098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.259098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.894183 (E_RNA) where: Base-Base interactions energy: -324.859 where: short stacking energy: -142.311 Base-Backbone interact. energy: 0.704 local terms energy: -168.740010 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 2.635 (S_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: 424 Temperature: 1.350000 Total energy: -482.114289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.114289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.155179 (E_RNA) where: Base-Base interactions energy: -318.705 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.185 local terms energy: -167.265242 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. 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: -661.161495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.161495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.092300 (E_RNA) where: Base-Base interactions energy: -452.767 where: short stacking energy: -193.937 Base-Backbone interact. energy: -0.105 local terms energy: -211.220661 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -626.463125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.463125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.113685 (E_RNA) where: Base-Base interactions energy: -425.190 where: short stacking energy: -190.748 Base-Backbone interact. energy: -0.205 local terms energy: -202.718251 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -56.943 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -628.373319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.373319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.851065 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -182.254 Base-Backbone interact. energy: -0.242 local terms energy: -207.702323 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -595.557860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.869998 (E_RNA) where: Base-Base interactions energy: -393.464 where: short stacking energy: -173.266 Base-Backbone interact. energy: -1.736 local terms energy: -202.670113 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -615.888252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.888252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.955143 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -176.904 Base-Backbone interact. energy: 0.503 local terms energy: -212.771769 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. 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: -549.996869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.996869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.721452 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -169.179 Base-Backbone interact. energy: 0.341 local terms energy: -175.911231 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. 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: -558.077737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.077737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.350381 (E_RNA) where: Base-Base interactions energy: -378.010 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.776 local terms energy: -181.564497 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: 2.273 (S_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: -538.825179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.825179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.712183 (E_RNA) where: Base-Base interactions energy: -356.401 where: short stacking energy: -145.811 Base-Backbone interact. energy: -0.672 local terms energy: -184.638929 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -492.968330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.968330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.015067 (E_RNA) where: Base-Base interactions energy: -339.863 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.976 local terms energy: -153.176394 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 1.047 (S_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: 425 Temperature: 1.350000 Total energy: -437.262098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.262098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.278808 (E_RNA) where: Base-Base interactions energy: -279.974 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.505 local terms energy: -160.799028 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. 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: -667.095576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.095576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.991748 (E_RNA) where: Base-Base interactions energy: -452.574 where: short stacking energy: -202.028 Base-Backbone interact. energy: 0.630 local terms energy: -216.047701 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -638.010692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.010692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.605191 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -193.127 Base-Backbone interact. energy: 1.061 local terms energy: -214.414511 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -641.574090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.574090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.341706 (E_RNA) where: Base-Base interactions energy: -439.654 where: short stacking energy: -198.793 Base-Backbone interact. energy: -1.070 local terms energy: -203.617155 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -593.845570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.055377 (E_RNA) where: Base-Base interactions energy: -400.641 where: short stacking energy: -176.263 Base-Backbone interact. energy: 0.387 local terms energy: -194.801680 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. 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: -581.671601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.671601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.165154 (E_RNA) where: Base-Base interactions energy: -389.353 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.580 local terms energy: -193.232725 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 1.494 (S_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: 426 Temperature: 1.150000 Total energy: -600.397382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.397382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.185007 (E_RNA) where: Base-Base interactions energy: -405.480 where: short stacking energy: -181.000 Base-Backbone interact. energy: -0.227 local terms energy: -196.478033 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -549.950671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.950671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.583833 (E_RNA) where: Base-Base interactions energy: -377.191 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.119 local terms energy: -174.273422 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 1.633 (S_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: 426 Temperature: 1.250000 Total energy: -532.036669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.036669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.629516 (E_RNA) where: Base-Base interactions energy: -371.633 where: short stacking energy: -152.183 Base-Backbone interact. energy: 0.071 local terms energy: -162.067725 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 1.593 (S_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: 426 Temperature: 1.300000 Total energy: -451.030210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.030210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.896993 (E_RNA) where: Base-Base interactions energy: -300.943 where: short stacking energy: -120.764 Base-Backbone interact. energy: 0.309 local terms energy: -154.262726 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -467.701286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.701286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.010203 (E_RNA) where: Base-Base interactions energy: -309.858 where: short stacking energy: -121.022 Base-Backbone interact. energy: 1.038 local terms energy: -163.190032 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. 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: -673.447999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.447999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.854112 (E_RNA) where: Base-Base interactions energy: -449.089 where: short stacking energy: -201.086 Base-Backbone interact. energy: -0.189 local terms energy: -225.576109 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -658.148308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.148308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.228869 (E_RNA) where: Base-Base interactions energy: -448.881 where: short stacking energy: -209.295 Base-Backbone interact. energy: -0.243 local terms energy: -211.105526 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -65.497 Dist. restrs. and SS energy: 2.081 (S_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: 427 Temperature: 1.000000 Total energy: -617.398279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.398279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.731806 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -193.390 Base-Backbone interact. energy: -0.140 local terms energy: -200.370570 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -596.403106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.403106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044063 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -177.030 Base-Backbone interact. energy: -0.911 local terms energy: -188.465972 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -571.910864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.910864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897377 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -173.135 Base-Backbone interact. energy: 1.296 local terms energy: -179.540274 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -55.496 Dist. restrs. and SS energy: 1.987 (S_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: 427 Temperature: 1.150000 Total energy: -591.576440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.576440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.082276 (E_RNA) where: Base-Base interactions energy: -401.127 where: short stacking energy: -178.825 Base-Backbone interact. energy: -0.277 local terms energy: -193.678218 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -530.903808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.903808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.793003 (E_RNA) where: Base-Base interactions energy: -353.832 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.882 local terms energy: -180.079396 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 3.889 (S_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: 427 Temperature: 1.250000 Total energy: -528.481913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.481913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.752140 (E_RNA) where: Base-Base interactions energy: -363.841 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.516 local terms energy: -167.395521 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 3.270 (S_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: 427 Temperature: 1.300000 Total energy: -446.681324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.681324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.723192 (E_RNA) where: Base-Base interactions energy: -311.447 where: short stacking energy: -134.304 Base-Backbone interact. energy: 0.341 local terms energy: -143.617033 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -442.134805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.134805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.412038 (E_RNA) where: Base-Base interactions energy: -296.763 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.266 local terms energy: -150.382456 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. 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: -658.929523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.929523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.325921 (E_RNA) where: Base-Base interactions energy: -448.247 where: short stacking energy: -206.109 Base-Backbone interact. energy: -0.594 local terms energy: -211.484292 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -60.229 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -647.890470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.890470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.810360 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -196.196 Base-Backbone interact. energy: -0.346 local terms energy: -217.112855 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 1.920 (S_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: -615.058621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.058621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.266147 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -188.220 Base-Backbone interact. energy: 2.209 local terms energy: -193.386485 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -602.409857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.409857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.026882 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -174.923 Base-Backbone interact. energy: -0.114 local terms energy: -192.390995 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -55.079 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -597.239073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.600980 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -169.649 Base-Backbone interact. energy: -1.357 local terms energy: -194.112556 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 1.362 (S_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: 428 Temperature: 1.150000 Total energy: -556.905889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.821014 (E_RNA) where: Base-Base interactions energy: -376.240 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.613 local terms energy: -180.968199 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. 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: -566.353043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.353043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.069754 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -162.105 Base-Backbone interact. energy: 0.284 local terms energy: -191.322501 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -59.186 Dist. restrs. and SS energy: 1.717 (S_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: -525.833560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.833560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.768922 (E_RNA) where: Base-Base interactions energy: -356.730 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.477 local terms energy: -169.561470 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.935 (S_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: 428 Temperature: 1.300000 Total energy: -473.430552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.430552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.032303 (E_RNA) where: Base-Base interactions energy: -312.700 where: short stacking energy: -122.971 Base-Backbone interact. energy: 0.933 local terms energy: -166.265368 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -482.577847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.577847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.899091 (E_RNA) where: Base-Base interactions energy: -336.454 where: short stacking energy: -137.319 Base-Backbone interact. energy: -0.231 local terms energy: -147.214060 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. 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: -662.764509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.764509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.622186 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -193.688 Base-Backbone interact. energy: -0.038 local terms energy: -228.167288 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -63.347 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -654.500638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.500638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.573693 (E_RNA) where: Base-Base interactions energy: -444.350 where: short stacking energy: -193.741 Base-Backbone interact. energy: -0.254 local terms energy: -210.969607 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: 1.073 (S_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: -600.591361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.591361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292533 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -185.583 Base-Backbone interact. energy: 1.967 local terms energy: -201.599260 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -610.057389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.057389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.385824 (E_RNA) where: Base-Base interactions energy: -419.110 where: short stacking energy: -181.281 Base-Backbone interact. energy: 0.701 local terms energy: -192.977511 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -54.238 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -601.880236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.049588 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -179.986 Base-Backbone interact. energy: -0.430 local terms energy: -193.520118 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -59.204 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -578.625209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.625209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008229 (E_RNA) where: Base-Base interactions energy: -387.918 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.709 local terms energy: -192.380964 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -541.662982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.662982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.495850 (E_RNA) where: Base-Base interactions energy: -364.278 where: short stacking energy: -154.350 Base-Backbone interact. energy: 0.462 local terms energy: -179.679528 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 1.833 (S_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: -512.101224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.101224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.958388 (E_RNA) where: Base-Base interactions energy: -349.601 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.020 local terms energy: -164.337772 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -475.531169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.531169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.610052 (E_RNA) where: Base-Base interactions energy: -320.569 where: short stacking energy: -137.416 Base-Backbone interact. energy: -0.494 local terms energy: -156.546944 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -485.031583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.031583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.340233 (E_RNA) where: Base-Base interactions energy: -317.514 where: short stacking energy: -124.331 Base-Backbone interact. energy: 2.007 local terms energy: -172.833466 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. 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: -669.282342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.282342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.180095 (E_RNA) where: Base-Base interactions energy: -454.533 where: short stacking energy: -208.112 Base-Backbone interact. energy: -0.325 local terms energy: -217.321880 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -68.286 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -638.813088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.813088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.055897 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -190.622 Base-Backbone interact. energy: -0.290 local terms energy: -207.115074 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: 2.243 (S_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: 430 Temperature: 1.000000 Total energy: -624.997035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.997035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.312304 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -181.848 Base-Backbone interact. energy: -0.900 local terms energy: -202.386769 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -62.891 Dist. restrs. and SS energy: 3.315 (S_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: 430 Temperature: 1.050000 Total energy: -591.815140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.815140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.953794 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -180.563 Base-Backbone interact. energy: -0.151 local terms energy: -177.114994 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -604.606426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.606426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.191752 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -187.876 Base-Backbone interact. energy: -0.797 local terms energy: -188.650390 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -62.202 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -581.574882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.574882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800958 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.527 local terms energy: -176.822564 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -541.616505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.616505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747148 (E_RNA) where: Base-Base interactions energy: -376.900 where: short stacking energy: -158.977 Base-Backbone interact. energy: 1.356 local terms energy: -167.202854 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -543.316265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.316265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010668 (E_RNA) where: Base-Base interactions energy: -364.732 where: short stacking energy: -149.778 Base-Backbone interact. energy: -0.744 local terms energy: -180.534031 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -55.190 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -524.436130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.436130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.028146 (E_RNA) where: Base-Base interactions energy: -350.009 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.186 local terms energy: -176.833629 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 2.592 (S_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: 430 Temperature: 1.350000 Total energy: -443.744103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.744103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.265930 (E_RNA) where: Base-Base interactions energy: -292.959 where: short stacking energy: -117.031 Base-Backbone interact. energy: 0.752 local terms energy: -152.059264 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. 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: -670.019305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.019305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.556314 (E_RNA) where: Base-Base interactions energy: -449.234 where: short stacking energy: -208.434 Base-Backbone interact. energy: 0.727 local terms energy: -224.048885 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -68.603 Dist. restrs. and SS energy: 2.537 (S_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: 431 Temperature: 0.950000 Total energy: -635.797934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.797934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.586836 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -189.295 Base-Backbone interact. energy: -0.130 local terms energy: -210.997465 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -623.624016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.624016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.721380 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -182.034 Base-Backbone interact. energy: -0.343 local terms energy: -201.435249 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -605.507184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.507184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.172962 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -181.233 Base-Backbone interact. energy: -0.630 local terms energy: -200.857001 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 1.666 (S_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: 431 Temperature: 1.100000 Total energy: -603.070384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.070384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.147113 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -190.174 Base-Backbone interact. energy: -0.843 local terms energy: -193.381704 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -548.021366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.021366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.090301 (E_RNA) where: Base-Base interactions energy: -379.930 where: short stacking energy: -161.956 Base-Backbone interact. energy: 0.873 local terms energy: -171.032725 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. 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: -538.254322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.254322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.679044 (E_RNA) where: Base-Base interactions energy: -368.772 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.108 local terms energy: -172.799061 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -560.857294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.857294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.468573 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.356 local terms energy: -176.669392 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -529.778621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.778621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.797279 (E_RNA) where: Base-Base interactions energy: -352.610 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.271 local terms energy: -178.915982 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 2.019 (S_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: 431 Temperature: 1.350000 Total energy: -471.257852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.257852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.921976 (E_RNA) where: Base-Base interactions energy: -327.830 where: short stacking energy: -138.724 Base-Backbone interact. energy: 1.689 local terms energy: -146.781112 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. 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: -674.209344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.209344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.712659 (E_RNA) where: Base-Base interactions energy: -451.933 where: short stacking energy: -199.030 Base-Backbone interact. energy: -1.032 local terms energy: -223.748159 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: 2.503 (S_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: 432 Temperature: 0.950000 Total energy: -630.252770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.252770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.482761 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -185.804 Base-Backbone interact. energy: -0.209 local terms energy: -204.277144 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -623.443969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.443969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.744699 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -191.448 Base-Backbone interact. energy: -0.119 local terms energy: -197.179793 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -55.356 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -601.922620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.922620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.307856 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -184.313 Base-Backbone interact. energy: 0.719 local terms energy: -188.071738 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 2.385 (S_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: 432 Temperature: 1.100000 Total energy: -584.826542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.826542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.675518 (E_RNA) where: Base-Base interactions energy: -401.586 where: short stacking energy: -165.068 Base-Backbone interact. energy: 0.108 local terms energy: -185.197827 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -549.367370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215839 (E_RNA) where: Base-Base interactions energy: -379.966 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.121 local terms energy: -172.128869 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -557.420079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.420079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.719900 (E_RNA) where: Base-Base interactions energy: -367.332 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.222 local terms energy: -192.166559 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 2.300 (S_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: 432 Temperature: 1.250000 Total energy: -527.975766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.975766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.103280 (E_RNA) where: Base-Base interactions energy: -371.196 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.755 local terms energy: -158.152331 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -522.687283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.687283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.221405 (E_RNA) where: Base-Base interactions energy: -366.419 where: short stacking energy: -156.845 Base-Backbone interact. energy: 0.661 local terms energy: -158.463591 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 1.534 (S_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: 432 Temperature: 1.350000 Total energy: -475.957247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.957247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.041605 (E_RNA) where: Base-Base interactions energy: -305.957 where: short stacking energy: -145.330 Base-Backbone interact. energy: -1.026 local terms energy: -174.058955 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. 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: -664.614262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.614262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.392135 (E_RNA) where: Base-Base interactions energy: -448.833 where: short stacking energy: -200.947 Base-Backbone interact. energy: -0.613 local terms energy: -217.946328 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 2.778 (S_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: 433 Temperature: 0.950000 Total energy: -633.064254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.064254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.718511 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -184.872 Base-Backbone interact. energy: -1.067 local terms energy: -199.124762 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -617.182424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.182424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.171468 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -196.230 Base-Backbone interact. energy: -0.520 local terms energy: -194.322101 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -614.039152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.039152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.440258 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -176.943 Base-Backbone interact. energy: -0.722 local terms energy: -194.739868 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 2.401 (S_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: -571.174310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.174310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073422 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -178.960 Base-Backbone interact. energy: -0.532 local terms energy: -176.494416 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -567.002800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.002800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.501281 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -174.328 Base-Backbone interact. energy: 0.599 local terms energy: -181.181459 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -543.714101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.714101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.590378 (E_RNA) where: Base-Base interactions energy: -368.368 where: short stacking energy: -160.201 Base-Backbone interact. energy: 1.487 local terms energy: -178.710323 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -540.694030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.694030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.119844 (E_RNA) where: Base-Base interactions energy: -358.516 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.286 local terms energy: -183.317487 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 1.426 (S_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: 433 Temperature: 1.300000 Total energy: -533.696208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.134859 (E_RNA) where: Base-Base interactions energy: -365.253 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.686 local terms energy: -170.196061 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 2.439 (S_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: 433 Temperature: 1.350000 Total energy: -463.579021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.579021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.987920 (E_RNA) where: Base-Base interactions energy: -294.770 where: short stacking energy: -119.901 Base-Backbone interact. energy: 0.828 local terms energy: -170.046173 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. 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: -669.659852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.659852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.767233 (E_RNA) where: Base-Base interactions energy: -457.455 where: short stacking energy: -203.499 Base-Backbone interact. energy: 0.129 local terms energy: -214.441018 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -61.712 Dist. restrs. and SS energy: 2.107 (S_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: 434 Temperature: 0.950000 Total energy: -635.438305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.438305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.298366 (E_RNA) where: Base-Base interactions energy: -440.504 where: short stacking energy: -198.708 Base-Backbone interact. energy: 0.924 local terms energy: -198.718743 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -622.655631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.655631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.188534 (E_RNA) where: Base-Base interactions energy: -418.580 where: short stacking energy: -187.291 Base-Backbone interact. energy: -0.506 local terms energy: -206.102001 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -62.748 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -629.654102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.654102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.891555 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -187.456 Base-Backbone interact. energy: -0.549 local terms energy: -197.079294 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -57.711 Dist. restrs. and SS energy: 2.237 (S_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: 434 Temperature: 1.100000 Total energy: -583.951495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.951495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166352 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.006 local terms energy: -190.659970 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.215 (S_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: 434 Temperature: 1.150000 Total energy: -552.495872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.613497 (E_RNA) where: Base-Base interactions energy: -367.652 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.196 local terms energy: -185.765672 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -571.745845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.745845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.304689 (E_RNA) where: Base-Base interactions energy: -382.509 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.281 local terms energy: -191.514446 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -545.403172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.403172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.631036 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.896 local terms energy: -172.693019 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.228 (S_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: 434 Temperature: 1.300000 Total energy: -523.685257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.685257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.459847 (E_RNA) where: Base-Base interactions energy: -373.950 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.135 local terms energy: -151.374905 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 1.775 (S_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: 434 Temperature: 1.350000 Total energy: -440.149897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.149897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.193001 (E_RNA) where: Base-Base interactions energy: -280.983 where: short stacking energy: -111.545 Base-Backbone interact. energy: -0.248 local terms energy: -160.962008 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. 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: -671.365541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.365541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.224005 (E_RNA) where: Base-Base interactions energy: -455.341 where: short stacking energy: -204.770 Base-Backbone interact. energy: -0.562 local terms energy: -217.320316 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. 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: -618.541043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.541043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.310128 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -190.636 Base-Backbone interact. energy: -0.869 local terms energy: -199.723111 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -60.914 Dist. restrs. and SS energy: 2.769 (S_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: 435 Temperature: 1.000000 Total energy: -610.234307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.234307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.027106 (E_RNA) where: Base-Base interactions energy: -406.970 where: short stacking energy: -179.099 Base-Backbone interact. energy: 0.437 local terms energy: -205.493946 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -62.688 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -609.848261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.848261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.954573 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -183.461 Base-Backbone interact. energy: -0.726 local terms energy: -196.249834 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -58.494 Dist. restrs. and SS energy: 2.106 (S_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: 435 Temperature: 1.100000 Total energy: -570.734360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.734360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507459 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.125 local terms energy: -185.854019 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 1.773 (S_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: 435 Temperature: 1.150000 Total energy: -579.906130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.906130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.495252 (E_RNA) where: Base-Base interactions energy: -399.231 where: short stacking energy: -180.597 Base-Backbone interact. energy: -0.062 local terms energy: -182.202023 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -57.644 Dist. restrs. and SS energy: 1.589 (S_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: 435 Temperature: 1.200000 Total energy: -547.818785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.818785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.905611 (E_RNA) where: Base-Base interactions energy: -372.446 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.309 local terms energy: -177.150164 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 2.087 (S_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: 435 Temperature: 1.250000 Total energy: -522.182541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.182541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.363408 (E_RNA) where: Base-Base interactions energy: -360.341 where: short stacking energy: -154.252 Base-Backbone interact. energy: -1.109 local terms energy: -161.912987 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. 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: -538.238708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.238708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.251602 (E_RNA) where: Base-Base interactions energy: -366.927 where: short stacking energy: -152.668 Base-Backbone interact. energy: -0.470 local terms energy: -172.854686 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 2.013 (S_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: 435 Temperature: 1.350000 Total energy: -441.310717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.310717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.758163 (E_RNA) where: Base-Base interactions energy: -292.045 where: short stacking energy: -124.502 Base-Backbone interact. energy: -0.206 local terms energy: -151.506716 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. 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: -677.190868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.190868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.571696 (E_RNA) where: Base-Base interactions energy: -466.371 where: short stacking energy: -217.032 Base-Backbone interact. energy: 1.224 local terms energy: -213.424581 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. 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: -634.605382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.605382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.949574 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -190.939 Base-Backbone interact. energy: -0.045 local terms energy: -210.217933 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -62.000 Dist. restrs. and SS energy: 1.344 (S_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: 436 Temperature: 1.000000 Total energy: -649.441425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.441425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.602514 (E_RNA) where: Base-Base interactions energy: -447.478 where: short stacking energy: -196.801 Base-Backbone interact. energy: -0.006 local terms energy: -205.118190 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -60.105 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -620.405433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.405433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.999910 (E_RNA) where: Base-Base interactions energy: -425.835 where: short stacking energy: -183.588 Base-Backbone interact. energy: -0.570 local terms energy: -195.594330 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 1.594 (S_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: -591.565112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.565112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373647 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -163.197 Base-Backbone interact. energy: 0.361 local terms energy: -197.364034 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -557.982372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.982372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.895930 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -165.915 Base-Backbone interact. energy: 0.670 local terms energy: -169.039020 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. 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: -579.165815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.165815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166602 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -180.299 Base-Backbone interact. energy: 0.095 local terms energy: -182.994943 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 1.001 (S_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: 436 Temperature: 1.250000 Total energy: -550.612000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.612000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.254372 (E_RNA) where: Base-Base interactions energy: -383.036 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.773 local terms energy: -169.445329 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -479.691390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.691390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.247213 (E_RNA) where: Base-Base interactions energy: -322.977 where: short stacking energy: -137.532 Base-Backbone interact. energy: 0.956 local terms energy: -158.226127 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.556 (S_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: 436 Temperature: 1.350000 Total energy: -403.537915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.537915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.366573 (E_RNA) where: Base-Base interactions energy: -272.884 where: short stacking energy: -110.504 Base-Backbone interact. energy: 1.202 local terms energy: -135.684229 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. 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: -666.751346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.751346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.042396 (E_RNA) where: Base-Base interactions energy: -445.442 where: short stacking energy: -199.674 Base-Backbone interact. energy: -0.928 local terms energy: -222.672836 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -67.536 Dist. restrs. and SS energy: 2.291 (S_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: 437 Temperature: 0.950000 Total energy: -635.911273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.911273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.456676 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -176.640 Base-Backbone interact. energy: -0.574 local terms energy: -223.506206 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -65.252 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -632.274671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.274671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.704268 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -178.035 Base-Backbone interact. energy: -0.110 local terms energy: -211.314037 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 1.430 (S_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: 437 Temperature: 1.050000 Total energy: -621.756969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.756969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.410692 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -188.411 Base-Backbone interact. energy: -0.905 local terms energy: -191.757351 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -582.075534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.075534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.764743 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.435 local terms energy: -189.744305 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -536.471250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.471250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.034975 (E_RNA) where: Base-Base interactions energy: -362.214 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.419 local terms energy: -177.402766 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -543.832702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.832702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.995288 (E_RNA) where: Base-Base interactions energy: -377.761 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.295 local terms energy: -167.939577 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -532.824521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.824521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.349863 (E_RNA) where: Base-Base interactions energy: -356.734 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.714 local terms energy: -177.901922 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -534.517855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.517855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.661142 (E_RNA) where: Base-Base interactions energy: -360.402 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.555 local terms energy: -175.704907 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -54.070 Dist. restrs. and SS energy: 2.143 (S_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: 437 Temperature: 1.350000 Total energy: -414.046903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.046903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.290100 (E_RNA) where: Base-Base interactions energy: -271.940 where: short stacking energy: -114.914 Base-Backbone interact. energy: 1.295 local terms energy: -148.645418 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -660.416387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.416387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.824892 (E_RNA) where: Base-Base interactions energy: -447.703 where: short stacking energy: -201.847 Base-Backbone interact. energy: 3.471 local terms energy: -218.592941 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: 2.409 (S_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: 438 Temperature: 0.950000 Total energy: -648.106052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.106052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.328802 (E_RNA) where: Base-Base interactions energy: -447.615 where: short stacking energy: -198.837 Base-Backbone interact. energy: -0.684 local terms energy: -202.030209 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -622.473840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.473840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.630748 (E_RNA) where: Base-Base interactions energy: -410.026 where: short stacking energy: -194.366 Base-Backbone interact. energy: -0.013 local terms energy: -214.591437 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 2.157 (S_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: 438 Temperature: 1.050000 Total energy: -594.872980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503917 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -186.470 Base-Backbone interact. energy: -0.449 local terms energy: -196.057782 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -59.162 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -569.546753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.546753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076352 (E_RNA) where: Base-Base interactions energy: -378.549 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.844 local terms energy: -191.683053 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -556.244955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152985 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.495 local terms energy: -173.901851 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -561.519699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.519699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787348 (E_RNA) where: Base-Base interactions energy: -386.028 where: short stacking energy: -154.214 Base-Backbone interact. energy: 1.352 local terms energy: -179.111162 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -54.599 Dist. restrs. and SS energy: 2.268 (S_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: -543.745879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.745879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.136219 (E_RNA) where: Base-Base interactions energy: -379.817 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.450 local terms energy: -164.869206 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -525.656375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.656375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.822366 (E_RNA) where: Base-Base interactions energy: -353.639 where: short stacking energy: -158.185 Base-Backbone interact. energy: 0.264 local terms energy: -173.447751 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 1.166 (S_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: 438 Temperature: 1.350000 Total energy: -440.065486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.065486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.435718 (E_RNA) where: Base-Base interactions energy: -280.122 where: short stacking energy: -113.629 Base-Backbone interact. energy: -0.034 local terms energy: -162.278834 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -660.764086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.764086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.609756 (E_RNA) where: Base-Base interactions energy: -461.594 where: short stacking energy: -199.569 Base-Backbone interact. energy: -0.002 local terms energy: -201.013633 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -654.769343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.769343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.399764 (E_RNA) where: Base-Base interactions energy: -445.567 where: short stacking energy: -195.702 Base-Backbone interact. energy: -0.362 local terms energy: -211.470596 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -61.067 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -605.755922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.755922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.262568 (E_RNA) where: Base-Base interactions energy: -423.717 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.502 local terms energy: -183.043625 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 1.507 (S_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: 439 Temperature: 1.050000 Total energy: -620.473461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.473461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.816305 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -193.949 Base-Backbone interact. energy: -0.058 local terms energy: -192.341846 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -576.126973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.126973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.970703 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -163.517 Base-Backbone interact. energy: -1.088 local terms energy: -195.322305 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -554.280229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.280229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.359388 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.305 local terms energy: -182.264491 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -567.738071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.439433 (E_RNA) where: Base-Base interactions energy: -381.473 where: short stacking energy: -172.607 Base-Backbone interact. energy: -0.308 local terms energy: -187.658380 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -54.495 Dist. restrs. and SS energy: 1.701 (S_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: -527.757878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.757878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.579083 (E_RNA) where: Base-Base interactions energy: -349.303 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.461 local terms energy: -180.815247 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -521.442683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.442683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.850473 (E_RNA) where: Base-Base interactions energy: -360.397 where: short stacking energy: -159.098 Base-Backbone interact. energy: 0.905 local terms energy: -165.358765 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 3.408 (S_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: 439 Temperature: 1.350000 Total energy: -473.382965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.382965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.298703 (E_RNA) where: Base-Base interactions energy: -328.358 where: short stacking energy: -129.722 Base-Backbone interact. energy: 0.623 local terms energy: -148.564166 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. 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: -670.153881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.153881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.727203 (E_RNA) where: Base-Base interactions energy: -459.276 where: short stacking energy: -199.317 Base-Backbone interact. energy: -0.577 local terms energy: -212.873741 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: 2.573 (S_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: 440 Temperature: 0.950000 Total energy: -657.535833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.535833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.956462 (E_RNA) where: Base-Base interactions energy: -458.203 where: short stacking energy: -199.855 Base-Backbone interact. energy: -0.117 local terms energy: -201.636177 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -63.631 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -634.670805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.670805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.992251 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -196.027 Base-Backbone interact. energy: -0.539 local terms energy: -205.060603 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -601.172208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.258651 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -187.197 Base-Backbone interact. energy: -0.290 local terms energy: -188.902728 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -57.148 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -594.515178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.515178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952310 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.312 local terms energy: -194.749538 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -57.937 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -594.151114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.626203 (E_RNA) where: Base-Base interactions energy: -407.033 where: short stacking energy: -178.574 Base-Backbone interact. energy: 1.340 local terms energy: -189.933508 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -551.186378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.186378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524967 (E_RNA) where: Base-Base interactions energy: -371.689 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.395 local terms energy: -180.441628 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 1.339 (S_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: -523.872748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.872748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.814875 (E_RNA) where: Base-Base interactions energy: -369.915 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.265 local terms energy: -156.635238 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -494.190812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.190812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.345125 (E_RNA) where: Base-Base interactions energy: -333.141 where: short stacking energy: -143.058 Base-Backbone interact. energy: -0.118 local terms energy: -162.086488 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -531.159244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.159244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.170072 (E_RNA) where: Base-Base interactions energy: -344.024 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.181 local terms energy: -187.964828 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. 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: -655.551668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.551668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.619806 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -200.364 Base-Backbone interact. energy: -1.437 local terms energy: -217.544072 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 3.068 (S_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: 441 Temperature: 0.950000 Total energy: -653.145436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.145436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.266871 (E_RNA) where: Base-Base interactions energy: -438.111 where: short stacking energy: -201.844 Base-Backbone interact. energy: -0.110 local terms energy: -216.044994 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -611.456199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.456199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020520 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -174.765 Base-Backbone interact. energy: 1.002 local terms energy: -200.050559 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -617.196673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.196673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.937488 (E_RNA) where: Base-Base interactions energy: -402.740 where: short stacking energy: -185.244 Base-Backbone interact. energy: -0.739 local terms energy: -215.458868 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -61.004 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -586.321459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.503528 (E_RNA) where: Base-Base interactions energy: -403.677 where: short stacking energy: -178.269 Base-Backbone interact. energy: 0.686 local terms energy: -185.513284 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -574.071656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.435120 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -176.185 Base-Backbone interact. energy: 0.151 local terms energy: -176.779921 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -545.459839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.459839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.201934 (E_RNA) where: Base-Base interactions energy: -370.363 where: short stacking energy: -163.765 Base-Backbone interact. energy: 2.642 local terms energy: -179.480875 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 1.742 (S_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: -522.321242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.321242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.141356 (E_RNA) where: Base-Base interactions energy: -351.321 where: short stacking energy: -139.398 Base-Backbone interact. energy: -1.026 local terms energy: -172.793946 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -495.476850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.476850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.720468 (E_RNA) where: Base-Base interactions energy: -350.275 where: short stacking energy: -141.730 Base-Backbone interact. energy: 0.705 local terms energy: -147.150738 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -483.416109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.416109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.484977 (E_RNA) where: Base-Base interactions energy: -316.028 where: short stacking energy: -120.484 Base-Backbone interact. energy: -1.557 local terms energy: -166.900158 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -658.843882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.843882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.908554 (E_RNA) where: Base-Base interactions energy: -439.735 where: short stacking energy: -204.334 Base-Backbone interact. energy: -0.598 local terms energy: -220.575145 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -65.692 Dist. restrs. and SS energy: 2.065 (S_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: 442 Temperature: 0.950000 Total energy: -662.037795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.037795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.423371 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -197.127 Base-Backbone interact. energy: -1.224 local terms energy: -218.615570 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -634.345862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.345862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.403612 (E_RNA) where: Base-Base interactions energy: -435.978 where: short stacking energy: -188.646 Base-Backbone interact. energy: 0.345 local terms energy: -200.770305 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: 2.058 (S_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: 442 Temperature: 1.050000 Total energy: -606.216652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.216652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.262129 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.133 local terms energy: -189.790160 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -54.454 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -587.745814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319026 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -175.844 Base-Backbone interact. energy: 2.136 local terms energy: -180.694329 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -58.051 Dist. restrs. and SS energy: 1.573 (S_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: 442 Temperature: 1.150000 Total energy: -561.970528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.970528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.172572 (E_RNA) where: Base-Base interactions energy: -389.158 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.629 local terms energy: -174.385829 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -543.683132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.683132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.582950 (E_RNA) where: Base-Base interactions energy: -363.918 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.951 local terms energy: -181.714110 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 2.900 (S_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: -545.191134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.191134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776402 (E_RNA) where: Base-Base interactions energy: -372.378 where: short stacking energy: -157.572 Base-Backbone interact. energy: 2.625 local terms energy: -178.022695 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -498.292315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.292315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.593957 (E_RNA) where: Base-Base interactions energy: -319.582 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.049 local terms energy: -179.962458 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -456.301918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.301918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.546044 (E_RNA) where: Base-Base interactions energy: -305.184 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.298 local terms energy: -153.064588 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -657.435154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.435154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.061608 (E_RNA) where: Base-Base interactions energy: -445.395 where: short stacking energy: -201.739 Base-Backbone interact. energy: -0.046 local terms energy: -214.620422 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. 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: -637.695159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.695159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.584044 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -179.607 Base-Backbone interact. energy: -0.142 local terms energy: -211.245403 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -61.948 Dist. restrs. and SS energy: 0.889 (S_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: 443 Temperature: 1.000000 Total energy: -628.292810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.292810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.773058 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -188.607 Base-Backbone interact. energy: -0.826 local terms energy: -216.594344 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -61.665 Dist. restrs. and SS energy: 2.480 (S_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: 443 Temperature: 1.050000 Total energy: -592.894327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.894327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726777 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -181.699 Base-Backbone interact. energy: -0.188 local terms energy: -175.881314 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -576.989161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.989161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.935315 (E_RNA) where: Base-Base interactions energy: -377.558 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.771 local terms energy: -200.605992 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -53.915 Dist. restrs. and SS energy: 1.946 (S_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: 443 Temperature: 1.150000 Total energy: -564.200766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.200766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915842 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -180.944 Base-Backbone interact. energy: -0.164 local terms energy: -170.690199 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -563.322804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.960367 (E_RNA) where: Base-Base interactions energy: -379.908 where: short stacking energy: -178.538 Base-Backbone interact. energy: -1.041 local terms energy: -184.010827 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 1.638 (S_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: -552.148112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.148112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.331204 (E_RNA) where: Base-Base interactions energy: -369.125 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.541 local terms energy: -184.665217 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -509.256710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.256710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.418147 (E_RNA) where: Base-Base interactions energy: -340.933 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.302 local terms energy: -171.182921 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -435.824352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.824352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.722200 (E_RNA) where: Base-Base interactions energy: -289.366 where: short stacking energy: -116.327 Base-Backbone interact. energy: 0.536 local terms energy: -149.892329 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -661.664973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.664973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.563443 (E_RNA) where: Base-Base interactions energy: -442.662 where: short stacking energy: -193.886 Base-Backbone interact. energy: -0.815 local terms energy: -220.085848 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. 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: -643.549146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.549146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.449265 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -193.963 Base-Backbone interact. energy: -0.560 local terms energy: -204.029143 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: 1.900 (S_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: 444 Temperature: 1.000000 Total energy: -632.291020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.291020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.426334 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -187.442 Base-Backbone interact. energy: 0.413 local terms energy: -209.132582 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -58.927 Dist. restrs. and SS energy: 4.135 (S_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: 444 Temperature: 1.050000 Total energy: -599.496117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.496117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877177 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -175.241 Base-Backbone interact. energy: -0.409 local terms energy: -186.415032 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -590.897377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.897377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591283 (E_RNA) where: Base-Base interactions energy: -391.486 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.366 local terms energy: -200.739170 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -56.243 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -585.602471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.602471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682828 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -177.132 Base-Backbone interact. energy: -0.494 local terms energy: -194.435486 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -555.840503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.840503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.070829 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.766 local terms energy: -195.365456 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -523.580615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.580615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.296958 (E_RNA) where: Base-Base interactions energy: -353.375 where: short stacking energy: -148.949 Base-Backbone interact. energy: 1.767 local terms energy: -174.688640 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -509.361048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.361048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.554733 (E_RNA) where: Base-Base interactions energy: -349.985 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.021 local terms energy: -160.548934 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -418.602743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.602743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.725066 (E_RNA) where: Base-Base interactions energy: -275.581 where: short stacking energy: -121.110 Base-Backbone interact. energy: -0.487 local terms energy: -146.657050 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -654.107444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.107444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.273548 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -193.674 Base-Backbone interact. energy: -0.578 local terms energy: -221.452860 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. 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: -640.725469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.725469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.561764 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -193.430 Base-Backbone interact. energy: -0.191 local terms energy: -205.220353 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: 1.836 (S_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: 445 Temperature: 1.000000 Total energy: -622.255482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.255482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.922113 (E_RNA) where: Base-Base interactions energy: -426.104 where: short stacking energy: -196.028 Base-Backbone interact. energy: -0.331 local terms energy: -199.487918 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -599.861175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.302749 (E_RNA) where: Base-Base interactions energy: -402.476 where: short stacking energy: -165.497 Base-Backbone interact. energy: -1.420 local terms energy: -198.406488 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 2.442 (S_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: 445 Temperature: 1.100000 Total energy: -592.581342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.581342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.393889 (E_RNA) where: Base-Base interactions energy: -399.887 where: short stacking energy: -173.895 Base-Backbone interact. energy: -0.917 local terms energy: -193.589868 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -582.283061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173957 (E_RNA) where: Base-Base interactions energy: -397.513 where: short stacking energy: -187.073 Base-Backbone interact. energy: 0.516 local terms energy: -188.176898 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -536.642628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.642628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.478098 (E_RNA) where: Base-Base interactions energy: -361.017 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.654 local terms energy: -177.807116 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -534.953428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.953428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.566861 (E_RNA) where: Base-Base interactions energy: -372.980 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.639 local terms energy: -164.947192 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -504.199293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.199293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.179151 (E_RNA) where: Base-Base interactions energy: -336.698 where: short stacking energy: -137.191 Base-Backbone interact. energy: 0.133 local terms energy: -169.613669 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -412.105352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.105352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.103382 (E_RNA) where: Base-Base interactions energy: -261.365 where: short stacking energy: -105.597 Base-Backbone interact. energy: -0.417 local terms energy: -153.321168 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -650.997374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.997374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.738892 (E_RNA) where: Base-Base interactions energy: -444.629 where: short stacking energy: -199.551 Base-Backbone interact. energy: -0.614 local terms energy: -207.496611 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -60.194 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -632.546089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.546089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.775255 (E_RNA) where: Base-Base interactions energy: -437.447 where: short stacking energy: -193.062 Base-Backbone interact. energy: -0.314 local terms energy: -197.014655 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -56.753 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -610.211965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.211965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.293323 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -178.623 Base-Backbone interact. energy: -0.263 local terms energy: -199.166366 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 1.081 (S_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: 446 Temperature: 1.050000 Total energy: -625.386246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.386246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.639389 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -188.291 Base-Backbone interact. energy: -0.633 local terms energy: -214.184787 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 3.253 (S_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: -596.441727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.441727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132888 (E_RNA) where: Base-Base interactions energy: -404.078 where: short stacking energy: -181.859 Base-Backbone interact. energy: -0.354 local terms energy: -194.700976 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -560.410170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.410170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.850951 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.468 local terms energy: -189.862191 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -567.294679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.294679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772378 (E_RNA) where: Base-Base interactions energy: -378.281 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.349 local terms energy: -190.142118 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 1.478 (S_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: -561.460819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.460819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.572811 (E_RNA) where: Base-Base interactions energy: -380.450 where: short stacking energy: -151.798 Base-Backbone interact. energy: 0.316 local terms energy: -183.438734 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -510.333808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.333808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.972604 (E_RNA) where: Base-Base interactions energy: -350.301 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.517 local terms energy: -162.154174 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -417.313941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.313941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.333357 (E_RNA) where: Base-Base interactions energy: -273.518 where: short stacking energy: -120.518 Base-Backbone interact. energy: -0.312 local terms energy: -148.502622 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -647.446221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.446221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.601487 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -189.925 Base-Backbone interact. energy: -0.212 local terms energy: -212.110756 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -63.650 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -650.511023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.511023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.910293 (E_RNA) where: Base-Base interactions energy: -443.957 where: short stacking energy: -204.183 Base-Backbone interact. energy: 0.311 local terms energy: -209.264343 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -613.422224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.422224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.159666 (E_RNA) where: Base-Base interactions energy: -408.737 where: short stacking energy: -182.807 Base-Backbone interact. energy: 0.028 local terms energy: -207.451037 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 2.737 (S_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: -587.415879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.415879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.977232 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -175.343 Base-Backbone interact. energy: 0.700 local terms energy: -190.096178 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -584.770346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.770346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.847142 (E_RNA) where: Base-Base interactions energy: -402.622 where: short stacking energy: -177.350 Base-Backbone interact. energy: 0.507 local terms energy: -185.731619 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -567.249755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.074848 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -171.772 Base-Backbone interact. energy: 1.529 local terms energy: -184.687239 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -562.601095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.601095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.486643 (E_RNA) where: Base-Base interactions energy: -380.458 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.817 local terms energy: -183.211563 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 1.886 (S_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: -542.637864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.637864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.257919 (E_RNA) where: Base-Base interactions energy: -383.724 where: short stacking energy: -166.686 Base-Backbone interact. energy: 0.443 local terms energy: -162.976923 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 3.620 (S_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: 447 Temperature: 1.300000 Total energy: -505.431780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.431780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.877235 (E_RNA) where: Base-Base interactions energy: -340.491 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.584 local terms energy: -164.802215 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -458.551099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.551099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.368268 (E_RNA) where: Base-Base interactions energy: -305.029 where: short stacking energy: -124.860 Base-Backbone interact. energy: -0.339 local terms energy: -156.000346 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -656.288642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.288642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.447999 (E_RNA) where: Base-Base interactions energy: -441.043 where: short stacking energy: -189.509 Base-Backbone interact. energy: -0.732 local terms energy: -216.672835 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. 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: -657.045225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.045225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.719469 (E_RNA) where: Base-Base interactions energy: -446.203 where: short stacking energy: -195.573 Base-Backbone interact. energy: 1.108 local terms energy: -213.623869 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -65.245 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -615.785295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.785295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.379393 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -187.687 Base-Backbone interact. energy: -0.015 local terms energy: -206.866366 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -617.878820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.878820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.801425 (E_RNA) where: Base-Base interactions energy: -420.662 where: short stacking energy: -196.862 Base-Backbone interact. energy: -0.360 local terms energy: -199.779716 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -597.309405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.641224 (E_RNA) where: Base-Base interactions energy: -400.367 where: short stacking energy: -171.221 Base-Backbone interact. energy: 0.495 local terms energy: -199.769006 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -563.837567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.269101 (E_RNA) where: Base-Base interactions energy: -390.310 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.672 local terms energy: -175.287416 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -569.511530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.511530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.398722 (E_RNA) where: Base-Base interactions energy: -379.123 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.601 local terms energy: -191.674959 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -543.642699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.642699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.416276 (E_RNA) where: Base-Base interactions energy: -359.901 where: short stacking energy: -166.746 Base-Backbone interact. energy: -1.351 local terms energy: -184.164213 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -54.593 Dist. restrs. and SS energy: 1.774 (S_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: 448 Temperature: 1.300000 Total energy: -486.075950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.075950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.076025 (E_RNA) where: Base-Base interactions energy: -314.122 where: short stacking energy: -129.565 Base-Backbone interact. energy: 1.106 local terms energy: -174.060089 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -504.100310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.100310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.533127 (E_RNA) where: Base-Base interactions energy: -337.409 where: short stacking energy: -144.906 Base-Backbone interact. energy: 2.117 local terms energy: -170.241687 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -656.259164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.259164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.409692 (E_RNA) where: Base-Base interactions energy: -457.364 where: short stacking energy: -202.159 Base-Backbone interact. energy: -0.124 local terms energy: -200.922509 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -61.756 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. 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: -655.884166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.884166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.152241 (E_RNA) where: Base-Base interactions energy: -452.257 where: short stacking energy: -196.913 Base-Backbone interact. energy: -0.070 local terms energy: -205.825405 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -614.726929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.726929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.350684 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -186.853 Base-Backbone interact. energy: -0.102 local terms energy: -204.973096 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: 3.624 (S_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: 449 Temperature: 1.050000 Total energy: -600.116553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.116553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.986105 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -184.040 Base-Backbone interact. energy: -1.432 local terms energy: -189.492045 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -580.183406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.459918 (E_RNA) where: Base-Base interactions energy: -391.535 where: short stacking energy: -184.591 Base-Backbone interact. energy: -0.466 local terms energy: -189.458585 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -582.429621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.429621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.605320 (E_RNA) where: Base-Base interactions energy: -389.710 where: short stacking energy: -176.445 Base-Backbone interact. energy: -0.098 local terms energy: -195.797936 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. 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: -538.181741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.181741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.265350 (E_RNA) where: Base-Base interactions energy: -369.845 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.195 local terms energy: -170.225755 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 2.084 (S_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: 449 Temperature: 1.250000 Total energy: -514.374685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.374685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.759618 (E_RNA) where: Base-Base interactions energy: -345.701 where: short stacking energy: -137.333 Base-Backbone interact. energy: -0.179 local terms energy: -169.878938 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -496.432253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.432253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.737371 (E_RNA) where: Base-Base interactions energy: -334.546 where: short stacking energy: -136.186 Base-Backbone interact. energy: 2.853 local terms energy: -166.044400 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -489.460741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.460741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.794915 (E_RNA) where: Base-Base interactions energy: -314.224 where: short stacking energy: -138.743 Base-Backbone interact. energy: -0.122 local terms energy: -179.448430 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -653.994258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.994258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.268497 (E_RNA) where: Base-Base interactions energy: -458.732 where: short stacking energy: -190.993 Base-Backbone interact. energy: -0.078 local terms energy: -196.457762 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -66.971 Dist. restrs. and SS energy: 1.274 (S_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: 450 Temperature: 0.950000 Total energy: -639.192246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.192246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.581026 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -201.732 Base-Backbone interact. energy: -0.809 local terms energy: -211.920883 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -64.577 Dist. restrs. and SS energy: 2.389 (S_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: 450 Temperature: 1.000000 Total energy: -636.390088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.390088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.852690 (E_RNA) where: Base-Base interactions energy: -444.179 where: short stacking energy: -193.581 Base-Backbone interact. energy: -1.046 local terms energy: -194.627149 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: 3.463 (S_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: -615.888414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.888414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.004025 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -194.350 Base-Backbone interact. energy: -0.845 local terms energy: -204.979289 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -572.728044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.728044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.109342 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.721 local terms energy: -181.575171 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -576.534646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.534646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.528016 (E_RNA) where: Base-Base interactions energy: -397.708 where: short stacking energy: -176.358 Base-Backbone interact. energy: -0.446 local terms energy: -180.373867 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. 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: -534.573536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.573536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.966444 (E_RNA) where: Base-Base interactions energy: -363.094 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.122 local terms energy: -173.750220 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 2.393 (S_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: 450 Temperature: 1.250000 Total energy: -510.664215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.664215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.532136 (E_RNA) where: Base-Base interactions energy: -346.979 where: short stacking energy: -141.197 Base-Backbone interact. energy: -2.269 local terms energy: -163.284082 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -462.312672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.312672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.181200 (E_RNA) where: Base-Base interactions energy: -314.776 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.240 local terms energy: -152.165045 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. 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: -479.268089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.268089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.640581 (E_RNA) where: Base-Base interactions energy: -310.290 where: short stacking energy: -136.965 Base-Backbone interact. energy: -0.206 local terms energy: -171.144522 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -663.908072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.908072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.306002 (E_RNA) where: Base-Base interactions energy: -447.944 where: short stacking energy: -207.413 Base-Backbone interact. energy: 0.723 local terms energy: -218.085159 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: 1.398 (S_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: 451 Temperature: 0.950000 Total energy: -640.417871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.417871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.916742 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -193.697 Base-Backbone interact. energy: -0.752 local terms energy: -206.077539 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: 2.499 (S_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: 451 Temperature: 1.000000 Total energy: -634.429905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.429905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.712581 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -187.718 Base-Backbone interact. energy: -0.876 local terms energy: -207.044613 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 2.283 (S_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: -622.335262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.335262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.275391 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -199.189 Base-Backbone interact. energy: -1.079 local terms energy: -180.527635 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -580.595641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.595641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.115336 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.020 local terms energy: -186.291638 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -564.599858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.599858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.293774 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -165.399 Base-Backbone interact. energy: 4.073 local terms energy: -187.841236 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. 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: -534.511073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.511073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.389847 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -166.172 Base-Backbone interact. energy: 0.694 local terms energy: -165.191183 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 2.879 (S_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: 451 Temperature: 1.250000 Total energy: -532.771078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.771078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.942186 (E_RNA) where: Base-Base interactions energy: -366.367 where: short stacking energy: -156.001 Base-Backbone interact. energy: 0.360 local terms energy: -169.935221 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -481.324420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.324420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.627117 (E_RNA) where: Base-Base interactions energy: -321.233 where: short stacking energy: -129.916 Base-Backbone interact. energy: 1.426 local terms energy: -161.821050 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. 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: -461.741574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.741574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.298346 (E_RNA) where: Base-Base interactions energy: -312.798 where: short stacking energy: -128.086 Base-Backbone interact. energy: -1.203 local terms energy: -151.297109 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -650.867609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.867609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.112469 (E_RNA) where: Base-Base interactions energy: -452.113 where: short stacking energy: -193.960 Base-Backbone interact. energy: -0.202 local terms energy: -199.797868 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -62.739 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. 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: -656.211382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.211382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.928731 (E_RNA) where: Base-Base interactions energy: -449.554 where: short stacking energy: -195.781 Base-Backbone interact. energy: -0.922 local terms energy: -207.452497 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -604.357152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.357152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.492692 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -187.819 Base-Backbone interact. energy: -0.497 local terms energy: -200.207221 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 3.136 (S_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: 452 Temperature: 1.050000 Total energy: -610.303585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.303585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.490444 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -191.710 Base-Backbone interact. energy: -0.657 local terms energy: -194.655882 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -575.546176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.546176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.925713 (E_RNA) where: Base-Base interactions energy: -374.745 where: short stacking energy: -169.475 Base-Backbone interact. energy: 3.610 local terms energy: -206.790729 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -578.420211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.786319 (E_RNA) where: Base-Base interactions energy: -378.935 where: short stacking energy: -170.528 Base-Backbone interact. energy: 0.913 local terms energy: -203.764965 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -59.626 Dist. restrs. and SS energy: 3.366 (S_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: 452 Temperature: 1.200000 Total energy: -542.498171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.498171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.987967 (E_RNA) where: Base-Base interactions energy: -364.120 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.630 local terms energy: -179.237910 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 1.490 (S_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: 452 Temperature: 1.250000 Total energy: -553.750756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.750756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.531998 (E_RNA) where: Base-Base interactions energy: -375.440 where: short stacking energy: -152.822 Base-Backbone interact. energy: 1.076 local terms energy: -182.168240 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -519.449544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.449544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.944903 (E_RNA) where: Base-Base interactions energy: -339.630 where: short stacking energy: -144.928 Base-Backbone interact. energy: 0.901 local terms energy: -181.216212 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. 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: -460.328101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.328101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.617484 (E_RNA) where: Base-Base interactions energy: -310.682 where: short stacking energy: -126.930 Base-Backbone interact. energy: -0.837 local terms energy: -149.098036 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -659.716920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.716920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.451353 (E_RNA) where: Base-Base interactions energy: -444.885 where: short stacking energy: -206.789 Base-Backbone interact. energy: -0.296 local terms energy: -217.269501 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -633.121369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.815302 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -184.884 Base-Backbone interact. energy: -0.219 local terms energy: -215.161882 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -61.994 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. 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: -633.804996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.804996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.974877 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -201.746 Base-Backbone interact. energy: -0.727 local terms energy: -207.973547 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -597.337205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.337205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.023536 (E_RNA) where: Base-Base interactions energy: -398.872 where: short stacking energy: -174.108 Base-Backbone interact. energy: -2.923 local terms energy: -198.227753 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -588.565498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.565498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.020357 (E_RNA) where: Base-Base interactions energy: -383.719 where: short stacking energy: -169.677 Base-Backbone interact. energy: -1.385 local terms energy: -204.916332 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -57.399 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -579.767190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.767190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.567375 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -173.216 Base-Backbone interact. energy: 0.181 local terms energy: -182.518146 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 1.800 (S_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: 453 Temperature: 1.200000 Total energy: -509.747571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.747571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.941732 (E_RNA) where: Base-Base interactions energy: -343.783 where: short stacking energy: -147.844 Base-Backbone interact. energy: 1.179 local terms energy: -169.337608 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -512.945942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.756821 (E_RNA) where: Base-Base interactions energy: -349.178 where: short stacking energy: -152.510 Base-Backbone interact. energy: 0.089 local terms energy: -164.668341 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.811 (S_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: 453 Temperature: 1.300000 Total energy: -548.630273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.630273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.944879 (E_RNA) where: Base-Base interactions energy: -374.335 where: short stacking energy: -174.373 Base-Backbone interact. energy: 1.017 local terms energy: -178.627067 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. 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: -431.965639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.965639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.685483 (E_RNA) where: Base-Base interactions energy: -285.147 where: short stacking energy: -117.807 Base-Backbone interact. energy: -0.348 local terms energy: -154.190770 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -661.249301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.249301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.209408 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -197.322 Base-Backbone interact. energy: -0.940 local terms energy: -221.489059 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -640.157860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.157860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.403206 (E_RNA) where: Base-Base interactions energy: -434.978 where: short stacking energy: -204.034 Base-Backbone interact. energy: -0.181 local terms energy: -207.244652 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -57.395 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. 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: -636.648369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.648369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.637740 (E_RNA) where: Base-Base interactions energy: -437.631 where: short stacking energy: -195.178 Base-Backbone interact. energy: -0.164 local terms energy: -201.843166 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -594.886299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.129478 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -174.594 Base-Backbone interact. energy: -0.154 local terms energy: -199.810613 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: 2.243 (S_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: 454 Temperature: 1.100000 Total energy: -614.539247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.539247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.472129 (E_RNA) where: Base-Base interactions energy: -433.925 where: short stacking energy: -191.661 Base-Backbone interact. energy: -0.282 local terms energy: -182.264910 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -64.884 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -562.951718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.951718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.137329 (E_RNA) where: Base-Base interactions energy: -379.339 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.418 local terms energy: -186.380267 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -535.883329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.883329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.084038 (E_RNA) where: Base-Base interactions energy: -346.772 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.118 local terms energy: -189.193795 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -57.040 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -521.450339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.450339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.103998 (E_RNA) where: Base-Base interactions energy: -365.335 where: short stacking energy: -160.491 Base-Backbone interact. energy: -1.104 local terms energy: -158.664554 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 3.654 (S_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: 454 Temperature: 1.300000 Total energy: -507.913357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.913357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.360552 (E_RNA) where: Base-Base interactions energy: -337.199 where: short stacking energy: -143.238 Base-Backbone interact. energy: 5.709 local terms energy: -176.870214 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. 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: -401.549058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.549058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.557824 (E_RNA) where: Base-Base interactions energy: -265.636 where: short stacking energy: -106.297 Base-Backbone interact. energy: 0.157 local terms energy: -144.078936 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -649.808211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.808211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.398647 (E_RNA) where: Base-Base interactions energy: -447.979 where: short stacking energy: -193.893 Base-Backbone interact. energy: -0.811 local terms energy: -202.608205 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -66.775 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -633.210094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.210094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.565638 (E_RNA) where: Base-Base interactions energy: -449.000 where: short stacking energy: -203.633 Base-Backbone interact. energy: -0.474 local terms energy: -188.091671 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -632.902340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.902340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.570983 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -205.577 Base-Backbone interact. energy: -0.243 local terms energy: -197.747837 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -63.885 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -627.056306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.056306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.971399 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -189.886 Base-Backbone interact. energy: -0.706 local terms energy: -203.838631 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -589.205822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.551631 (E_RNA) where: Base-Base interactions energy: -407.985 where: short stacking energy: -180.148 Base-Backbone interact. energy: -0.211 local terms energy: -182.356038 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -555.374767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.374767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.676074 (E_RNA) where: Base-Base interactions energy: -371.974 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.165 local terms energy: -184.536673 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 1.301 (S_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: 455 Temperature: 1.200000 Total energy: -561.349893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.349893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.389965 (E_RNA) where: Base-Base interactions energy: -377.183 where: short stacking energy: -151.379 Base-Backbone interact. energy: 1.030 local terms energy: -187.237514 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 2.040 (S_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: 455 Temperature: 1.250000 Total energy: -525.545528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.545528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.201117 (E_RNA) where: Base-Base interactions energy: -365.965 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.049 local terms energy: -160.187187 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.656 (S_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: 455 Temperature: 1.300000 Total energy: -510.319946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.319946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.724156 (E_RNA) where: Base-Base interactions energy: -341.482 where: short stacking energy: -126.184 Base-Backbone interact. energy: 0.863 local terms energy: -171.104669 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. 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: -412.216971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.216971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.472067 (E_RNA) where: Base-Base interactions energy: -272.728 where: short stacking energy: -111.239 Base-Backbone interact. energy: -0.807 local terms energy: -142.936534 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -644.342418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.342418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.803533 (E_RNA) where: Base-Base interactions energy: -440.666 where: short stacking energy: -185.825 Base-Backbone interact. energy: -0.309 local terms energy: -205.828842 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -57.402 Dist. restrs. and SS energy: 2.461 (S_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: 456 Temperature: 0.950000 Total energy: -634.182051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.182051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.139660 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -189.721 Base-Backbone interact. energy: -0.469 local terms energy: -219.259574 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -639.082707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.082707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.185574 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -185.743 Base-Backbone interact. energy: -0.393 local terms energy: -212.702440 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -631.052199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.052199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.895279 (E_RNA) where: Base-Base interactions energy: -433.308 where: short stacking energy: -192.985 Base-Backbone interact. energy: -0.112 local terms energy: -200.475211 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -58.010 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -585.996738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.996738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.959673 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.816 local terms energy: -193.327095 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -566.537394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.537394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.179279 (E_RNA) where: Base-Base interactions energy: -383.462 where: short stacking energy: -177.239 Base-Backbone interact. energy: 1.883 local terms energy: -187.600755 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: 2.642 (S_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: 456 Temperature: 1.200000 Total energy: -566.177505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.177505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.242068 (E_RNA) where: Base-Base interactions energy: -370.144 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.440 local terms energy: -197.658338 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 2.065 (S_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: 456 Temperature: 1.250000 Total energy: -529.211883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.211883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.789164 (E_RNA) where: Base-Base interactions energy: -345.947 where: short stacking energy: -149.625 Base-Backbone interact. energy: 0.764 local terms energy: -184.606582 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.577 (S_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: 456 Temperature: 1.300000 Total energy: -510.494125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.494125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.364807 (E_RNA) where: Base-Base interactions energy: -341.252 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.222 local terms energy: -171.890933 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -447.652822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.652822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.696921 (E_RNA) where: Base-Base interactions energy: -305.968 where: short stacking energy: -119.783 Base-Backbone interact. energy: -0.223 local terms energy: -144.506357 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -657.792067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.792067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.771060 (E_RNA) where: Base-Base interactions energy: -451.611 where: short stacking energy: -190.997 Base-Backbone interact. energy: -0.944 local terms energy: -207.216602 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -640.312246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.312246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.648782 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -194.211 Base-Backbone interact. energy: -0.044 local terms energy: -212.471491 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -63.222 Dist. restrs. and SS energy: 2.337 (S_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: 457 Temperature: 1.000000 Total energy: -617.093391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.093391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.063913 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -183.367 Base-Backbone interact. energy: -1.712 local terms energy: -190.408100 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -58.964 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -636.266064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.266064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.979941 (E_RNA) where: Base-Base interactions energy: -426.495 where: short stacking energy: -184.208 Base-Backbone interact. energy: -0.230 local terms energy: -210.254734 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -595.244325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.244325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.448117 (E_RNA) where: Base-Base interactions energy: -408.080 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.504 local terms energy: -187.864862 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 1.204 (S_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: 457 Temperature: 1.150000 Total energy: -570.552564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.552564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.593142 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -156.047 Base-Backbone interact. energy: -1.088 local terms energy: -198.829044 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -569.834577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.278243 (E_RNA) where: Base-Base interactions energy: -386.056 where: short stacking energy: -173.772 Base-Backbone interact. energy: 0.119 local terms energy: -187.341438 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 3.444 (S_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: 457 Temperature: 1.250000 Total energy: -549.152901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.152901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.739747 (E_RNA) where: Base-Base interactions energy: -371.661 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.534 local terms energy: -179.544651 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 2.587 (S_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: 457 Temperature: 1.300000 Total energy: -511.492259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.492259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.833841 (E_RNA) where: Base-Base interactions energy: -345.728 where: short stacking energy: -146.405 Base-Backbone interact. energy: 1.951 local terms energy: -173.056556 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -474.873212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.873212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.062205 (E_RNA) where: Base-Base interactions energy: -330.147 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.310 local terms energy: -145.605151 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -655.652486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.652486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.376890 (E_RNA) where: Base-Base interactions energy: -442.940 where: short stacking energy: -207.903 Base-Backbone interact. energy: -0.173 local terms energy: -214.263992 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -61.609 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -633.019199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.019199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.887744 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -180.224 Base-Backbone interact. energy: -1.239 local terms energy: -199.322345 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -63.387 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -636.594372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.594372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.568953 (E_RNA) where: Base-Base interactions energy: -428.865 where: short stacking energy: -192.389 Base-Backbone interact. energy: 0.094 local terms energy: -209.798508 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -61.208 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -611.592478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.592478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.611057 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -181.152 Base-Backbone interact. energy: -0.452 local terms energy: -195.045887 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -571.875637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.391115 (E_RNA) where: Base-Base interactions energy: -393.052 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.732 local terms energy: -180.607176 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 2.515 (S_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: 458 Temperature: 1.150000 Total energy: -559.580312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.580312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820719 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.880 local terms energy: -178.121222 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 2.240 (S_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: 458 Temperature: 1.200000 Total energy: -558.402966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.402966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.790148 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.230 local terms energy: -180.183407 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -541.421561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.421561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.933437 (E_RNA) where: Base-Base interactions energy: -371.464 where: short stacking energy: -165.487 Base-Backbone interact. energy: 0.402 local terms energy: -172.872036 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 2.512 (S_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: 458 Temperature: 1.300000 Total energy: -526.386673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.386673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.157731 (E_RNA) where: Base-Base interactions energy: -373.040 where: short stacking energy: -177.732 Base-Backbone interact. energy: 1.091 local terms energy: -158.209037 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -484.848473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.848473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.351761 (E_RNA) where: Base-Base interactions energy: -311.964 where: short stacking energy: -137.265 Base-Backbone interact. energy: -1.040 local terms energy: -173.347504 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -653.823254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.823254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.616909 (E_RNA) where: Base-Base interactions energy: -432.217 where: short stacking energy: -195.407 Base-Backbone interact. energy: -1.005 local terms energy: -222.394939 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -61.201 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -640.121344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.121344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.091454 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -197.432 Base-Backbone interact. energy: -0.046 local terms energy: -210.291064 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -645.681453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.681453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.222139 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -188.240 Base-Backbone interact. energy: -0.899 local terms energy: -206.595572 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -62.260 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -613.890995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.890995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.781461 (E_RNA) where: Base-Base interactions energy: -420.056 where: short stacking energy: -173.468 Base-Backbone interact. energy: 0.240 local terms energy: -194.964882 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -58.214 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -572.367982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.367982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.496460 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.638 local terms energy: -172.392532 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -590.925896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.925896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067393 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.561 local terms energy: -204.295315 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 2.141 (S_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: 459 Temperature: 1.200000 Total energy: -562.458346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.458346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.945143 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.275 local terms energy: -166.911751 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -55.469 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -555.993376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.993376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.443396 (E_RNA) where: Base-Base interactions energy: -371.999 where: short stacking energy: -158.719 Base-Backbone interact. energy: 0.049 local terms energy: -185.494215 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 1.450 (S_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: 459 Temperature: 1.300000 Total energy: -487.053111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.053111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.572041 (E_RNA) where: Base-Base interactions energy: -343.976 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.317 local terms energy: -144.278218 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -470.871326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.871326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.570587 (E_RNA) where: Base-Base interactions energy: -321.455 where: short stacking energy: -136.736 Base-Backbone interact. energy: -0.408 local terms energy: -153.706791 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -657.751833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.751833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.874768 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -194.812 Base-Backbone interact. energy: 0.096 local terms energy: -227.407761 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -67.378 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -649.679018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.679018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.374861 (E_RNA) where: Base-Base interactions energy: -454.570 where: short stacking energy: -206.352 Base-Backbone interact. energy: -0.537 local terms energy: -197.267139 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -623.423744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.423744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.094748 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -189.059 Base-Backbone interact. energy: -0.647 local terms energy: -194.788592 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -608.850318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.850318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.218485 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -195.939 Base-Backbone interact. energy: -0.031 local terms energy: -192.836908 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -595.529962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.529962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715909 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -187.004 Base-Backbone interact. energy: -1.263 local terms energy: -205.430530 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 3.186 (S_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: 460 Temperature: 1.150000 Total energy: -556.104350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.104350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.970694 (E_RNA) where: Base-Base interactions energy: -382.708 where: short stacking energy: -173.177 Base-Backbone interact. energy: 2.517 local terms energy: -177.779598 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 1.866 (S_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: 460 Temperature: 1.200000 Total energy: -560.182382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.182382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.370619 (E_RNA) where: Base-Base interactions energy: -383.432 where: short stacking energy: -166.086 Base-Backbone interact. energy: 0.392 local terms energy: -179.330503 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -523.577872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.577872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.282869 (E_RNA) where: Base-Base interactions energy: -353.404 where: short stacking energy: -144.527 Base-Backbone interact. energy: 0.244 local terms energy: -172.122389 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 1.705 (S_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: 460 Temperature: 1.300000 Total energy: -492.998445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.998445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.352346 (E_RNA) where: Base-Base interactions energy: -323.513 where: short stacking energy: -131.154 Base-Backbone interact. energy: 0.027 local terms energy: -172.865943 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -447.961755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.961755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.490860 (E_RNA) where: Base-Base interactions energy: -300.238 where: short stacking energy: -140.275 Base-Backbone interact. energy: 0.457 local terms energy: -154.710402 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -652.523262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.523262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.434808 (E_RNA) where: Base-Base interactions energy: -439.938 where: short stacking energy: -195.388 Base-Backbone interact. energy: -0.072 local terms energy: -215.425708 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -641.616947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.616947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.243446 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -194.940 Base-Backbone interact. energy: -0.236 local terms energy: -218.754618 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -641.220563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.220563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.505328 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -202.170 Base-Backbone interact. energy: -0.681 local terms energy: -204.064361 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 2.285 (S_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: 461 Temperature: 1.050000 Total energy: -625.624014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.624014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.600929 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -193.274 Base-Backbone interact. energy: -0.011 local terms energy: -203.397270 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -60.319 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -592.195147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.195147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.821897 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -165.674 Base-Backbone interact. energy: 0.416 local terms energy: -198.287020 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -55.580 Dist. restrs. and SS energy: 2.627 (S_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: 461 Temperature: 1.150000 Total energy: -557.267605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.267605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.776954 (E_RNA) where: Base-Base interactions energy: -385.889 where: short stacking energy: -169.315 Base-Backbone interact. energy: 0.435 local terms energy: -173.322860 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 1.509 (S_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: 461 Temperature: 1.200000 Total energy: -544.099436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.099436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.760613 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.821 local terms energy: -160.824563 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 1.661 (S_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: 461 Temperature: 1.250000 Total energy: -546.200879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.200879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.704220 (E_RNA) where: Base-Base interactions energy: -370.561 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.429 local terms energy: -175.714593 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -498.519831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.519831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.467200 (E_RNA) where: Base-Base interactions energy: -319.187 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.325 local terms energy: -179.955317 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -444.102950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.102950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.632077 (E_RNA) where: Base-Base interactions energy: -306.791 where: short stacking energy: -137.786 Base-Backbone interact. energy: -0.698 local terms energy: -142.142945 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -654.600412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.600412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.057875 (E_RNA) where: Base-Base interactions energy: -439.080 where: short stacking energy: -193.762 Base-Backbone interact. energy: -0.388 local terms energy: -218.589572 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -63.248 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -651.682831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.682831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.481279 (E_RNA) where: Base-Base interactions energy: -447.839 where: short stacking energy: -206.911 Base-Backbone interact. energy: -0.162 local terms energy: -205.480681 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -632.332498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.332498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.292013 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -188.176 Base-Backbone interact. energy: -0.828 local terms energy: -205.987976 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: 2.960 (S_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: 462 Temperature: 1.050000 Total energy: -614.499042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.499042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.323803 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -177.944 Base-Backbone interact. energy: -0.556 local terms energy: -189.492227 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -54.005 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. 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: -596.850057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.701872 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -180.556 Base-Backbone interact. energy: -0.138 local terms energy: -196.683903 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -56.203 Dist. restrs. and SS energy: 1.852 (S_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: 462 Temperature: 1.150000 Total energy: -554.180154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.180154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.765534 (E_RNA) where: Base-Base interactions energy: -394.075 where: short stacking energy: -169.705 Base-Backbone interact. energy: 1.042 local terms energy: -162.731671 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -55.696 Dist. restrs. and SS energy: 1.585 (S_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: 462 Temperature: 1.200000 Total energy: -547.838065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.838065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.428143 (E_RNA) where: Base-Base interactions energy: -375.733 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.407 local terms energy: -172.288232 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.590 (S_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: 462 Temperature: 1.250000 Total energy: -529.844769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.844769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.573601 (E_RNA) where: Base-Base interactions energy: -357.504 where: short stacking energy: -151.358 Base-Backbone interact. energy: 0.663 local terms energy: -174.732130 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 1.729 (S_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: 462 Temperature: 1.300000 Total energy: -519.222591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.222591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.967912 (E_RNA) where: Base-Base interactions energy: -348.013 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.304 local terms energy: -171.651074 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -424.358956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.358956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.000438 (E_RNA) where: Base-Base interactions energy: -284.005 where: short stacking energy: -105.512 Base-Backbone interact. energy: 0.197 local terms energy: -143.192343 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -653.669082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.669082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.239600 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -192.625 Base-Backbone interact. energy: -0.744 local terms energy: -215.386505 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -64.123 Dist. restrs. and SS energy: 1.571 (S_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: 463 Temperature: 0.950000 Total energy: -644.147738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.147738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.247150 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -194.085 Base-Backbone interact. energy: 0.244 local terms energy: -204.529682 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -63.274 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -627.379559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.379559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.248077 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -192.646 Base-Backbone interact. energy: -0.651 local terms energy: -210.246573 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -62.175 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -612.445902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.445902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.574760 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -196.156 Base-Backbone interact. energy: -0.850 local terms energy: -199.975767 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -59.653 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -603.275967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.275967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.839174 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -188.582 Base-Backbone interact. energy: -0.593 local terms energy: -194.944242 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -56.507 Dist. restrs. and SS energy: 1.563 (S_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: -563.083592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.083592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311935 (E_RNA) where: Base-Base interactions energy: -398.261 where: short stacking energy: -179.438 Base-Backbone interact. energy: -0.876 local terms energy: -166.174159 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 2.228 (S_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: 463 Temperature: 1.200000 Total energy: -543.585813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.585813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.309280 (E_RNA) where: Base-Base interactions energy: -369.942 where: short stacking energy: -156.637 Base-Backbone interact. energy: 0.993 local terms energy: -177.360476 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 2.723 (S_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: 463 Temperature: 1.250000 Total energy: -518.099859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.099859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.153154 (E_RNA) where: Base-Base interactions energy: -352.776 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.674 local terms energy: -166.702961 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 2.053 (S_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: 463 Temperature: 1.300000 Total energy: -474.770707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.770707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.066917 (E_RNA) where: Base-Base interactions energy: -329.632 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.248 local terms energy: -149.187008 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -399.685594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.685594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.946913 (E_RNA) where: Base-Base interactions energy: -264.100 where: short stacking energy: -108.326 Base-Backbone interact. energy: -1.872 local terms energy: -143.975110 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -646.417254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.417254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.885016 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -199.077 Base-Backbone interact. energy: -0.556 local terms energy: -202.888936 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: 1.468 (S_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: 464 Temperature: 0.950000 Total energy: -640.025345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.025345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.591503 (E_RNA) where: Base-Base interactions energy: -432.348 where: short stacking energy: -192.231 Base-Backbone interact. energy: 0.473 local terms energy: -211.716469 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -66.345 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -637.881533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.881533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.165504 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -191.928 Base-Backbone interact. energy: -0.160 local terms energy: -203.618090 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -619.940983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.940983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.786247 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -195.808 Base-Backbone interact. energy: 1.872 local terms energy: -201.141009 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: 1.845 (S_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: -582.552336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142628 (E_RNA) where: Base-Base interactions energy: -395.509 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.441 local terms energy: -188.192964 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 1.590 (S_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: 464 Temperature: 1.150000 Total energy: -593.429122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.967963 (E_RNA) where: Base-Base interactions energy: -393.513 where: short stacking energy: -181.257 Base-Backbone interact. energy: -0.095 local terms energy: -201.359692 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. 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: -573.409025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.409025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018393 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -175.023 Base-Backbone interact. energy: -0.181 local terms energy: -181.837264 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -55.857 Dist. restrs. and SS energy: 3.609 (S_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: 464 Temperature: 1.250000 Total energy: -546.540896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.540896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.250651 (E_RNA) where: Base-Base interactions energy: -370.668 where: short stacking energy: -164.000 Base-Backbone interact. energy: 0.263 local terms energy: -178.845418 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. 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: -445.026612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.026612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.408364 (E_RNA) where: Base-Base interactions energy: -294.709 where: short stacking energy: -109.673 Base-Backbone interact. energy: -1.723 local terms energy: -150.977125 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. 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: -429.835482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.835482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.721953 (E_RNA) where: Base-Base interactions energy: -306.141 where: short stacking energy: -111.085 Base-Backbone interact. energy: -0.906 local terms energy: -127.674916 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -648.353472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.353472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.391724 (E_RNA) where: Base-Base interactions energy: -443.447 where: short stacking energy: -191.790 Base-Backbone interact. energy: -0.784 local terms energy: -206.161105 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -61.358 Dist. restrs. and SS energy: 2.038 (S_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: 465 Temperature: 0.950000 Total energy: -637.245463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.245463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.589216 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -194.155 Base-Backbone interact. energy: -0.816 local terms energy: -211.422742 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -609.015160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.015160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.862481 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -182.560 Base-Backbone interact. energy: -0.087 local terms energy: -196.199611 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -620.389110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.389110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.809920 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -190.090 Base-Backbone interact. energy: 3.483 local terms energy: -196.668765 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -59.942 Dist. restrs. and SS energy: 2.421 (S_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: -584.691192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.371995 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -182.369 Base-Backbone interact. energy: -0.124 local terms energy: -181.870001 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 1.681 (S_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: 465 Temperature: 1.150000 Total energy: -559.338372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.010986 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -172.856 Base-Backbone interact. energy: 2.352 local terms energy: -184.330459 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. 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: -559.151604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284080 (E_RNA) where: Base-Base interactions energy: -384.274 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.008 local terms energy: -177.002708 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 2.132 (S_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: 465 Temperature: 1.250000 Total energy: -529.602099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.602099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.379053 (E_RNA) where: Base-Base interactions energy: -352.378 where: short stacking energy: -154.023 Base-Backbone interact. energy: 0.494 local terms energy: -179.495088 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -391.994304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.994304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.228039 (E_RNA) where: Base-Base interactions energy: -247.668 where: short stacking energy: -100.353 Base-Backbone interact. energy: -1.548 local terms energy: -146.012743 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. 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: -498.399304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.399304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.484748 (E_RNA) where: Base-Base interactions energy: -371.239 where: short stacking energy: -147.459 Base-Backbone interact. energy: -0.555 local terms energy: -128.691319 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 2.085 (S_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: 466 Temperature: 0.900000 Total energy: -662.505935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.505935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.238148 (E_RNA) where: Base-Base interactions energy: -449.922 where: short stacking energy: -198.573 Base-Backbone interact. energy: -0.426 local terms energy: -213.890077 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -62.943 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -643.692380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.692380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.080952 (E_RNA) where: Base-Base interactions energy: -444.119 where: short stacking energy: -184.359 Base-Backbone interact. energy: -0.773 local terms energy: -201.189692 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -628.164149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.164149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.625596 (E_RNA) where: Base-Base interactions energy: -417.281 where: short stacking energy: -185.472 Base-Backbone interact. energy: -0.249 local terms energy: -212.095500 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -603.136133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.136133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.336815 (E_RNA) where: Base-Base interactions energy: -398.468 where: short stacking energy: -183.808 Base-Backbone interact. energy: -0.235 local terms energy: -205.633766 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 1.201 (S_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: -595.874702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.874702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.322700 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -181.914 Base-Backbone interact. energy: 0.332 local terms energy: -191.142692 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: 2.448 (S_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: 466 Temperature: 1.150000 Total energy: -578.290489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.089452 (E_RNA) where: Base-Base interactions energy: -394.014 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.294 local terms energy: -184.781290 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. 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: -551.014079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.014079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.066216 (E_RNA) where: Base-Base interactions energy: -380.736 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.371 local terms energy: -170.959421 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 1.052 (S_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: 466 Temperature: 1.250000 Total energy: -523.285048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.285048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.711528 (E_RNA) where: Base-Base interactions energy: -358.500 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.297 local terms energy: -165.914574 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 1.426 (S_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: -506.021672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.021672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.777093 (E_RNA) where: Base-Base interactions energy: -325.878 where: short stacking energy: -144.924 Base-Backbone interact. energy: -1.239 local terms energy: -181.659799 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -399.225780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.225780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.719727 (E_RNA) where: Base-Base interactions energy: -273.804 where: short stacking energy: -110.884 Base-Backbone interact. energy: 2.941 local terms energy: -129.856370 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 1.494 (S_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: 467 Temperature: 0.900000 Total energy: -660.627876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.627876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.280798 (E_RNA) where: Base-Base interactions energy: -448.195 where: short stacking energy: -203.443 Base-Backbone interact. energy: -0.406 local terms energy: -214.679240 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -648.477108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.477108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.173650 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -185.969 Base-Backbone interact. energy: -1.688 local terms energy: -204.666167 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -621.647545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.647545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.092947 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -196.749 Base-Backbone interact. energy: -0.578 local terms energy: -199.805316 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -60.819 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -622.405471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.405471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.392068 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -184.816 Base-Backbone interact. energy: -0.304 local terms energy: -201.547664 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 0.987 (S_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: 467 Temperature: 1.100000 Total energy: -618.423436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.423436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.384529 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -178.283 Base-Backbone interact. energy: -0.223 local terms energy: -195.764468 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -565.908674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.908674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.306804 (E_RNA) where: Base-Base interactions energy: -392.156 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.855 local terms energy: -176.295594 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. 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: -552.432764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.432764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.691427 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.491 local terms energy: -179.934965 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 2.259 (S_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: 467 Temperature: 1.250000 Total energy: -525.947513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.947513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.152191 (E_RNA) where: Base-Base interactions energy: -350.555 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.254 local terms energy: -177.343412 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 2.205 (S_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: 467 Temperature: 1.300000 Total energy: -519.053512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.053512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.227632 (E_RNA) where: Base-Base interactions energy: -366.172 where: short stacking energy: -145.747 Base-Backbone interact. energy: 0.347 local terms energy: -155.402546 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -442.495920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.495920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.910039 (E_RNA) where: Base-Base interactions energy: -296.384 where: short stacking energy: -114.880 Base-Backbone interact. energy: -0.515 local terms energy: -149.010724 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 3.414 (S_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: 468 Temperature: 0.900000 Total energy: -650.528407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.528407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.075654 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -194.730 Base-Backbone interact. energy: -1.609 local terms energy: -219.058677 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -59.575 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -634.162526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.162526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.221470 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -194.297 Base-Backbone interact. energy: -0.181 local terms energy: -206.328311 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -66.308 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -630.692414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.692414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.612134 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -189.096 Base-Backbone interact. energy: -0.193 local terms energy: -210.062497 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -596.368107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.368107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.929555 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -191.386 Base-Backbone interact. energy: -0.838 local terms energy: -177.769702 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -55.496 Dist. restrs. and SS energy: 2.561 (S_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: 468 Temperature: 1.100000 Total energy: -594.607116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.607116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.246551 (E_RNA) where: Base-Base interactions energy: -399.751 where: short stacking energy: -176.413 Base-Backbone interact. energy: -0.890 local terms energy: -197.605279 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: 3.639 (S_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: 468 Temperature: 1.150000 Total energy: -541.424015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.424015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.259589 (E_RNA) where: Base-Base interactions energy: -367.130 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.104 local terms energy: -179.026201 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 4.836 (S_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: 468 Temperature: 1.200000 Total energy: -479.861293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.861293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.851031 (E_RNA) where: Base-Base interactions energy: -331.610 where: short stacking energy: -125.884 Base-Backbone interact. energy: 1.198 local terms energy: -150.438903 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.990 (S_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: 468 Temperature: 1.250000 Total energy: -516.239299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.239299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.699692 (E_RNA) where: Base-Base interactions energy: -351.878 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.100 local terms energy: -164.721564 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. 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: -457.567060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.567060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.979455 (E_RNA) where: Base-Base interactions energy: -305.496 where: short stacking energy: -136.090 Base-Backbone interact. energy: -1.123 local terms energy: -152.360534 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -498.385276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.385276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.856231 (E_RNA) where: Base-Base interactions energy: -356.923 where: short stacking energy: -134.102 Base-Backbone interact. energy: -0.156 local terms energy: -141.777557 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.471 (S_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: 469 Temperature: 0.900000 Total energy: -659.803979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.803979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.650265 (E_RNA) where: Base-Base interactions energy: -454.901 where: short stacking energy: -205.197 Base-Backbone interact. energy: -1.051 local terms energy: -206.698370 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -58.496 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -644.042438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.042438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.616301 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -188.843 Base-Backbone interact. energy: -0.172 local terms energy: -207.535252 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -616.666328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.666328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.596626 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -176.307 Base-Backbone interact. energy: -0.101 local terms energy: -203.756421 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -57.151 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -626.464057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.464057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.175435 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -181.381 Base-Backbone interact. energy: -0.173 local terms energy: -208.609435 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -57.134 Dist. restrs. and SS energy: 2.711 (S_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: 469 Temperature: 1.100000 Total energy: -596.334625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.926607 (E_RNA) where: Base-Base interactions energy: -404.816 where: short stacking energy: -185.047 Base-Backbone interact. energy: 0.140 local terms energy: -193.251013 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -556.145448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.145448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049444 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -169.179 Base-Backbone interact. energy: -1.036 local terms energy: -170.798740 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 4.904 (S_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: 469 Temperature: 1.200000 Total energy: -538.103534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.103534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.605844 (E_RNA) where: Base-Base interactions energy: -373.617 where: short stacking energy: -147.788 Base-Backbone interact. energy: -1.129 local terms energy: -163.860184 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.502 (S_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: 469 Temperature: 1.250000 Total energy: -485.474315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.474315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.319647 (E_RNA) where: Base-Base interactions energy: -311.769 where: short stacking energy: -136.665 Base-Backbone interact. energy: -0.050 local terms energy: -175.500257 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -450.177052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.177052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.307164 (E_RNA) where: Base-Base interactions energy: -314.414 where: short stacking energy: -124.068 Base-Backbone interact. energy: -1.845 local terms energy: -136.048217 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -475.153843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.153843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.304845 (E_RNA) where: Base-Base interactions energy: -310.566 where: short stacking energy: -126.034 Base-Backbone interact. energy: -0.251 local terms energy: -166.488331 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 2.151 (S_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: 470 Temperature: 0.900000 Total energy: -655.324674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.324674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.932540 (E_RNA) where: Base-Base interactions energy: -441.526 where: short stacking energy: -196.493 Base-Backbone interact. energy: -0.176 local terms energy: -216.230562 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -64.872 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -645.702627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.702627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.227187 (E_RNA) where: Base-Base interactions energy: -451.982 where: short stacking energy: -205.637 Base-Backbone interact. energy: -0.343 local terms energy: -194.901911 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -621.647349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.647349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.354769 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -184.081 Base-Backbone interact. energy: 0.245 local terms energy: -201.165109 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -56.307 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -593.776330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.776330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.562136 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -174.649 Base-Backbone interact. energy: -0.461 local terms energy: -193.207254 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 1.786 (S_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: 470 Temperature: 1.100000 Total energy: -594.144153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.144153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603251 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -178.094 Base-Backbone interact. energy: -0.681 local terms energy: -191.930093 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -561.722689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.722689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.000314 (E_RNA) where: Base-Base interactions energy: -387.948 where: short stacking energy: -164.305 Base-Backbone interact. energy: 1.680 local terms energy: -178.732390 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 3.278 (S_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: 470 Temperature: 1.200000 Total energy: -521.473188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.473188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.810417 (E_RNA) where: Base-Base interactions energy: -360.616 where: short stacking energy: -148.654 Base-Backbone interact. energy: 0.356 local terms energy: -162.550661 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 1.337 (S_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: 470 Temperature: 1.250000 Total energy: -489.176672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.176672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.390350 (E_RNA) where: Base-Base interactions energy: -329.166 where: short stacking energy: -147.804 Base-Backbone interact. energy: 0.051 local terms energy: -162.275626 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -450.278122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.278122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.064577 (E_RNA) where: Base-Base interactions energy: -304.023 where: short stacking energy: -115.223 Base-Backbone interact. energy: -1.429 local terms energy: -146.612202 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -486.799645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.799645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.260012 (E_RNA) where: Base-Base interactions energy: -322.731 where: short stacking energy: -137.814 Base-Backbone interact. energy: 0.644 local terms energy: -168.172701 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 3.460 (S_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: 471 Temperature: 0.900000 Total energy: -651.773055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.773055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.348492 (E_RNA) where: Base-Base interactions energy: -439.011 where: short stacking energy: -196.678 Base-Backbone interact. energy: -0.071 local terms energy: -214.265886 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -64.760 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -642.550562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.550562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.124500 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -201.091 Base-Backbone interact. energy: 1.275 local terms energy: -206.398227 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -63.713 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -628.041814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.041814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.891131 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -186.699 Base-Backbone interact. energy: -1.262 local terms energy: -201.687650 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -61.409 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -602.508750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.508750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694009 (E_RNA) where: Base-Base interactions energy: -406.810 where: short stacking energy: -164.385 Base-Backbone interact. energy: 0.076 local terms energy: -197.959625 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 2.185 (S_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: 471 Temperature: 1.100000 Total energy: -602.944611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.944611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.586926 (E_RNA) where: Base-Base interactions energy: -417.383 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.507 local terms energy: -187.696295 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 2.642 (S_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: 471 Temperature: 1.150000 Total energy: -587.165778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.165778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168291 (E_RNA) where: Base-Base interactions energy: -402.848 where: short stacking energy: -176.799 Base-Backbone interact. energy: -0.075 local terms energy: -187.245818 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -560.975651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.975651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.636310 (E_RNA) where: Base-Base interactions energy: -372.031 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.116 local terms energy: -191.489341 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -53.558 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -517.605186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.605186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.447678 (E_RNA) where: Base-Base interactions energy: -354.234 where: short stacking energy: -160.016 Base-Backbone interact. energy: 0.261 local terms energy: -164.474671 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -466.215837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.215837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.666480 (E_RNA) where: Base-Base interactions energy: -320.638 where: short stacking energy: -128.364 Base-Backbone interact. energy: 1.635 local terms energy: -148.663017 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -462.683161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.683161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.166372 (E_RNA) where: Base-Base interactions energy: -318.417 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.630 local terms energy: -146.118915 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 2.483 (S_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: 472 Temperature: 0.900000 Total energy: -650.939396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.939396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.588696 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -202.483 Base-Backbone interact. energy: -0.188 local terms energy: -217.428617 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -60.699 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -646.108915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.108915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.488993 (E_RNA) where: Base-Base interactions energy: -433.378 where: short stacking energy: -195.863 Base-Backbone interact. energy: -0.021 local terms energy: -214.090106 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -61.075 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -625.344774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.344774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.333276 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -187.523 Base-Backbone interact. energy: -0.374 local terms energy: -205.003758 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -58.048 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -615.446866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.446866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.503738 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -176.801 Base-Backbone interact. energy: -1.824 local terms energy: -207.643910 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 4.057 (S_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: 472 Temperature: 1.100000 Total energy: -598.559418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.130970 (E_RNA) where: Base-Base interactions energy: -409.500 where: short stacking energy: -188.431 Base-Backbone interact. energy: -0.327 local terms energy: -191.303367 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -62.081 Dist. restrs. and SS energy: 2.572 (S_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: 472 Temperature: 1.150000 Total energy: -595.646069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.646069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604254 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.262 local terms energy: -193.593246 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -56.923 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. 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: -557.068138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.068138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.358684 (E_RNA) where: Base-Base interactions energy: -395.619 where: short stacking energy: -167.548 Base-Backbone interact. energy: 2.176 local terms energy: -165.915817 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -526.132860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.132860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.768308 (E_RNA) where: Base-Base interactions energy: -363.098 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.360 local terms energy: -164.310204 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: 1.635 (S_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: -467.897867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.897867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.134927 (E_RNA) where: Base-Base interactions energy: -317.789 where: short stacking energy: -128.568 Base-Backbone interact. energy: -0.899 local terms energy: -150.446841 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -476.393232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.393232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.316926 (E_RNA) where: Base-Base interactions energy: -310.650 where: short stacking energy: -140.095 Base-Backbone interact. energy: -1.162 local terms energy: -167.505276 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 2.924 (S_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: 473 Temperature: 0.900000 Total energy: -645.042381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.042381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.293016 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -191.617 Base-Backbone interact. energy: -0.450 local terms energy: -213.869994 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -652.417065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.417065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.071081 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -195.447 Base-Backbone interact. energy: -0.768 local terms energy: -219.352077 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -65.683 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -615.012279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.012279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.338409 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -186.530 Base-Backbone interact. energy: -0.200 local terms energy: -191.979698 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 2.326 (S_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: -608.307560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.307560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.749775 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -182.295 Base-Backbone interact. energy: -0.641 local terms energy: -189.255356 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -582.140271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.636559 (E_RNA) where: Base-Base interactions energy: -384.640 where: short stacking energy: -163.141 Base-Backbone interact. energy: 1.602 local terms energy: -199.598479 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -575.359982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.359982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.001400 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.038 local terms energy: -188.951090 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -54.097 Dist. restrs. and SS energy: 0.641 (S_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: 473 Temperature: 1.200000 Total energy: -578.114104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.114104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.988772 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -174.118 Base-Backbone interact. energy: 1.987 local terms energy: -181.433877 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -532.760004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.760004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.298176 (E_RNA) where: Base-Base interactions energy: -361.310 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.332 local terms energy: -173.656745 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 2.538 (S_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: -477.327682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.327682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.305768 (E_RNA) where: Base-Base interactions energy: -328.155 where: short stacking energy: -123.524 Base-Backbone interact. energy: 0.532 local terms energy: -150.682225 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -431.250652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.250652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.376381 (E_RNA) where: Base-Base interactions energy: -292.316 where: short stacking energy: -116.185 Base-Backbone interact. energy: -0.822 local terms energy: -142.238155 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -645.019984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.019984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.959386 (E_RNA) where: Base-Base interactions energy: -435.754 where: short stacking energy: -188.152 Base-Backbone interact. energy: -0.268 local terms energy: -210.938085 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -637.631854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.631854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.211685 (E_RNA) where: Base-Base interactions energy: -424.619 where: short stacking energy: -189.760 Base-Backbone interact. energy: -0.079 local terms energy: -214.512991 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: 1.580 (S_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: -617.420525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.420525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.841730 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -186.994 Base-Backbone interact. energy: -0.741 local terms energy: -203.028571 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -587.618096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.618096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.294965 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -168.760 Base-Backbone interact. energy: -1.053 local terms energy: -187.547889 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -581.774002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.774002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.028171 (E_RNA) where: Base-Base interactions energy: -406.651 where: short stacking energy: -182.936 Base-Backbone interact. energy: -0.419 local terms energy: -176.957695 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -576.271788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.271788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683273 (E_RNA) where: Base-Base interactions energy: -392.397 where: short stacking energy: -162.267 Base-Backbone interact. energy: -1.013 local terms energy: -184.273149 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 1.411 (S_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: 474 Temperature: 1.200000 Total energy: -566.488068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.488068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095774 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.504 local terms energy: -184.667957 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -54.519 Dist. restrs. and SS energy: 4.608 (S_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: 474 Temperature: 1.250000 Total energy: -551.053398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.053398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.189337 (E_RNA) where: Base-Base interactions energy: -354.423 where: short stacking energy: -164.803 Base-Backbone interact. energy: 0.072 local terms energy: -198.838325 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -515.343727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.343727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.990703 (E_RNA) where: Base-Base interactions energy: -359.880 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.304 local terms energy: -160.806448 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. 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: -502.298303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.298303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.882970 (E_RNA) where: Base-Base interactions energy: -344.910 where: short stacking energy: -139.200 Base-Backbone interact. energy: -1.201 local terms energy: -157.771829 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -655.554832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.554832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.838914 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -193.321 Base-Backbone interact. energy: -0.519 local terms energy: -221.063658 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -69.325 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -639.170435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.170435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.437500 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -185.488 Base-Backbone interact. energy: -0.819 local terms energy: -212.526046 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -64.048 Dist. restrs. and SS energy: 2.267 (S_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: -617.351680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.351680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.606412 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -192.816 Base-Backbone interact. energy: 1.881 local terms energy: -189.956259 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -617.784734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.784734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.829569 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -205.598 Base-Backbone interact. energy: -1.309 local terms energy: -177.785876 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. 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: -600.808717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.808717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.304434 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -178.068 Base-Backbone interact. energy: -0.249 local terms energy: -199.043612 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -63.719 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -589.672969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.127110 (E_RNA) where: Base-Base interactions energy: -381.132 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.839 local terms energy: -210.156212 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. 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: -548.604038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.604038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.721941 (E_RNA) where: Base-Base interactions energy: -368.035 where: short stacking energy: -138.581 Base-Backbone interact. energy: -0.151 local terms energy: -181.536003 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. 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: -516.703366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.703366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.780170 (E_RNA) where: Base-Base interactions energy: -348.888 where: short stacking energy: -140.915 Base-Backbone interact. energy: -0.317 local terms energy: -168.576062 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 1.077 (S_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: 475 Temperature: 1.300000 Total energy: -511.265018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.265018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.481000 (E_RNA) where: Base-Base interactions energy: -352.593 where: short stacking energy: -139.880 Base-Backbone interact. energy: -0.410 local terms energy: -161.478064 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. 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: -435.274845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.274845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.081030 (E_RNA) where: Base-Base interactions energy: -299.763 where: short stacking energy: -124.224 Base-Backbone interact. energy: -0.245 local terms energy: -136.072844 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.806 (S_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: 476 Temperature: 0.900000 Total energy: -651.782364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.782364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.314435 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -197.127 Base-Backbone interact. energy: 1.250 local terms energy: -212.731622 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -647.773964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.773964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.232447 (E_RNA) where: Base-Base interactions energy: -446.779 where: short stacking energy: -203.177 Base-Backbone interact. energy: -0.010 local terms energy: -202.443280 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 1.458 (S_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: -601.635903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.635903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.362667 (E_RNA) where: Base-Base interactions energy: -402.104 where: short stacking energy: -175.277 Base-Backbone interact. energy: 0.134 local terms energy: -202.392398 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -624.661920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.661920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.802289 (E_RNA) where: Base-Base interactions energy: -418.831 where: short stacking energy: -185.004 Base-Backbone interact. energy: -0.106 local terms energy: -207.865748 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -57.177 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -598.425935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.094434 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -185.515 Base-Backbone interact. energy: -0.267 local terms energy: -191.243041 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -577.294393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.136361 (E_RNA) where: Base-Base interactions energy: -382.945 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.402 local terms energy: -195.788956 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. 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: -568.683594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.683594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.408389 (E_RNA) where: Base-Base interactions energy: -382.237 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.163 local terms energy: -189.008033 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -54.740 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. 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: -520.213683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.213683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.271939 (E_RNA) where: Base-Base interactions energy: -354.797 where: short stacking energy: -145.295 Base-Backbone interact. energy: -1.506 local terms energy: -165.968851 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 2.058 (S_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: 476 Temperature: 1.300000 Total energy: -466.662797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.662797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.720725 (E_RNA) where: Base-Base interactions energy: -310.700 where: short stacking energy: -127.161 Base-Backbone interact. energy: -0.281 local terms energy: -160.740031 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -455.016568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.016568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.162334 (E_RNA) where: Base-Base interactions energy: -300.836 where: short stacking energy: -120.955 Base-Backbone interact. energy: 0.443 local terms energy: -155.769628 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 1.146 (S_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: 477 Temperature: 0.900000 Total energy: -670.665995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.665995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.037100 (E_RNA) where: Base-Base interactions energy: -459.442 where: short stacking energy: -207.568 Base-Backbone interact. energy: -1.679 local terms energy: -211.915560 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -66.441 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -634.557757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.557757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.658732 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -192.723 Base-Backbone interact. energy: 2.330 local terms energy: -212.439995 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -626.161468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.161468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.759593 (E_RNA) where: Base-Base interactions energy: -410.766 where: short stacking energy: -189.387 Base-Backbone interact. energy: 0.070 local terms energy: -217.063077 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -612.960570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.960570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.892161 (E_RNA) where: Base-Base interactions energy: -408.609 where: short stacking energy: -188.984 Base-Backbone interact. energy: 0.493 local terms energy: -206.776394 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -59.389 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -610.059932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.059932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.361873 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -195.971 Base-Backbone interact. energy: -0.940 local terms energy: -191.197275 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -63.619 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -564.321395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.214673 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.412 local terms energy: -175.457840 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 1.893 (S_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: 477 Temperature: 1.200000 Total energy: -558.216593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.216593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.475004 (E_RNA) where: Base-Base interactions energy: -386.992 where: short stacking energy: -173.678 Base-Backbone interact. energy: -1.003 local terms energy: -172.480441 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 2.258 (S_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: 477 Temperature: 1.250000 Total energy: -517.947125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.947125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.595290 (E_RNA) where: Base-Base interactions energy: -348.452 where: short stacking energy: -147.514 Base-Backbone interact. energy: 0.479 local terms energy: -172.621666 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -467.258679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.258679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.381678 (E_RNA) where: Base-Base interactions energy: -327.313 where: short stacking energy: -141.268 Base-Backbone interact. energy: -1.352 local terms energy: -140.716938 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -473.158106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.158106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.933716 (E_RNA) where: Base-Base interactions energy: -335.961 where: short stacking energy: -149.603 Base-Backbone interact. energy: 0.657 local terms energy: -142.629663 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -657.919670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.919670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.746161 (E_RNA) where: Base-Base interactions energy: -450.515 where: short stacking energy: -200.011 Base-Backbone interact. energy: -0.014 local terms energy: -210.217869 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 2.826 (S_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: 478 Temperature: 0.950000 Total energy: -655.115096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.115096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.292445 (E_RNA) where: Base-Base interactions energy: -459.227 where: short stacking energy: -205.989 Base-Backbone interact. energy: -1.844 local terms energy: -196.221439 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -67.381 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -633.191560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.191560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.109054 (E_RNA) where: Base-Base interactions energy: -427.125 where: short stacking energy: -180.237 Base-Backbone interact. energy: -0.034 local terms energy: -206.949741 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -60.382 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -623.111630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.111630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.514042 (E_RNA) where: Base-Base interactions energy: -427.997 where: short stacking energy: -193.050 Base-Backbone interact. energy: -0.292 local terms energy: -198.224133 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -62.425 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -602.241150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.241150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.632940 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -193.614 Base-Backbone interact. energy: 0.899 local terms energy: -202.287318 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -545.093335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.093335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.965750 (E_RNA) where: Base-Base interactions energy: -362.342 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.636 local terms energy: -182.988057 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.872 (S_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: 478 Temperature: 1.200000 Total energy: -547.669972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.669972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.112961 (E_RNA) where: Base-Base interactions energy: -373.986 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.180 local terms energy: -175.947055 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 2.443 (S_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: 478 Temperature: 1.250000 Total energy: -555.241006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.241006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.771962 (E_RNA) where: Base-Base interactions energy: -383.001 where: short stacking energy: -164.667 Base-Backbone interact. energy: 0.726 local terms energy: -174.497284 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 1.531 (S_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: 478 Temperature: 1.300000 Total energy: -487.779667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.779667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.916055 (E_RNA) where: Base-Base interactions energy: -331.809 where: short stacking energy: -139.470 Base-Backbone interact. energy: -1.055 local terms energy: -157.052463 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -429.864751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.864751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.867175 (E_RNA) where: Base-Base interactions energy: -306.460 where: short stacking energy: -130.011 Base-Backbone interact. energy: -2.282 local terms energy: -128.125115 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -639.013575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.013575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.347768 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -189.216 Base-Backbone interact. energy: -0.501 local terms energy: -216.509180 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -61.649 Dist. restrs. and SS energy: 2.334 (S_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: 479 Temperature: 0.950000 Total energy: -652.012780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.012780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.967447 (E_RNA) where: Base-Base interactions energy: -444.298 where: short stacking energy: -197.298 Base-Backbone interact. energy: 0.329 local terms energy: -209.998804 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -625.911029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.911029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.009763 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -193.633 Base-Backbone interact. energy: -0.952 local terms energy: -193.380393 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -617.960248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.960248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.026530 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -197.955 Base-Backbone interact. energy: -0.035 local terms energy: -200.168834 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -604.089870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.089870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.364956 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.051 local terms energy: -196.390788 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 3.275 (S_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: 479 Temperature: 1.150000 Total energy: -569.288472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.288472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866945 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -174.196 Base-Backbone interact. energy: -0.006 local terms energy: -186.413031 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. 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: -575.404866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.404866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.561193 (E_RNA) where: Base-Base interactions energy: -376.769 where: short stacking energy: -164.392 Base-Backbone interact. energy: 0.453 local terms energy: -200.244301 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 1.156 (S_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: 479 Temperature: 1.250000 Total energy: -554.321655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.360269 (E_RNA) where: Base-Base interactions energy: -374.662 where: short stacking energy: -172.437 Base-Backbone interact. energy: 0.330 local terms energy: -183.028578 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 3.039 (S_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: 479 Temperature: 1.300000 Total energy: -491.150783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.150783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.612310 (E_RNA) where: Base-Base interactions energy: -327.440 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.104 local terms energy: -165.068456 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -471.208930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.208930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.232948 (E_RNA) where: Base-Base interactions energy: -336.487 where: short stacking energy: -135.935 Base-Backbone interact. energy: -1.704 local terms energy: -136.041389 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 3.024 (S_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: 480 Temperature: 0.900000 Total energy: -653.930958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.930958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.704112 (E_RNA) where: Base-Base interactions energy: -441.905 where: short stacking energy: -202.240 Base-Backbone interact. energy: 0.703 local terms energy: -215.502246 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -635.839565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.839565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.575888 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -196.875 Base-Backbone interact. energy: -0.446 local terms energy: -205.061000 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -619.251528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.251528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.063913 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -180.850 Base-Backbone interact. energy: -0.961 local terms energy: -203.212037 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -608.102991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.102991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.517520 (E_RNA) where: Base-Base interactions energy: -421.449 where: short stacking energy: -186.489 Base-Backbone interact. energy: 0.175 local terms energy: -189.243854 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -57.514 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. 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: -611.748511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.748511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.497508 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -177.234 Base-Backbone interact. energy: -0.134 local terms energy: -201.077280 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -63.496 Dist. restrs. and SS energy: 1.749 (S_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: 480 Temperature: 1.150000 Total energy: -549.280182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.280182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.305946 (E_RNA) where: Base-Base interactions energy: -364.205 where: short stacking energy: -143.512 Base-Backbone interact. energy: -0.308 local terms energy: -185.792848 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. 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: -553.220876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.220876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.852090 (E_RNA) where: Base-Base interactions energy: -374.780 where: short stacking energy: -172.347 Base-Backbone interact. energy: 2.949 local terms energy: -184.021639 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -54.076 Dist. restrs. and SS energy: 2.631 (S_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: 480 Temperature: 1.250000 Total energy: -522.683059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.683059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.397207 (E_RNA) where: Base-Base interactions energy: -358.035 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.409 local terms energy: -168.953860 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -491.305474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.305474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.574094 (E_RNA) where: Base-Base interactions energy: -338.990 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.736 local terms energy: -152.848425 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -391.929727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.929727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.607140 (E_RNA) where: Base-Base interactions energy: -255.200 where: short stacking energy: -111.341 Base-Backbone interact. energy: -0.670 local terms energy: -139.736963 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 3.677 (S_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: 481 Temperature: 0.900000 Total energy: -647.575802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.575802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.306639 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -194.856 Base-Backbone interact. energy: -0.731 local terms energy: -215.569437 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -63.145 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -637.354288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.354288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.726163 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -192.400 Base-Backbone interact. energy: -0.321 local terms energy: -199.830791 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -635.661785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.661785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.796772 (E_RNA) where: Base-Base interactions energy: -438.046 where: short stacking energy: -195.656 Base-Backbone interact. energy: -0.438 local terms energy: -199.313230 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -623.378647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.378647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.797076 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -194.551 Base-Backbone interact. energy: -0.739 local terms energy: -193.397808 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -61.837 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. 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: -590.284582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.284582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593581 (E_RNA) where: Base-Base interactions energy: -397.064 where: short stacking energy: -184.596 Base-Backbone interact. energy: -0.831 local terms energy: -193.698333 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -61.514 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -554.491883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.491883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.915914 (E_RNA) where: Base-Base interactions energy: -374.464 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.085 local terms energy: -180.366878 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -512.978013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.978013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.328727 (E_RNA) where: Base-Base interactions energy: -346.856 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.487 local terms energy: -166.985389 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 1.351 (S_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: 481 Temperature: 1.250000 Total energy: -544.271407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.271407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.182606 (E_RNA) where: Base-Base interactions energy: -372.791 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.685 local terms energy: -172.706903 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -488.960513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.960513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.515666 (E_RNA) where: Base-Base interactions energy: -316.777 where: short stacking energy: -147.982 Base-Backbone interact. energy: 0.001 local terms energy: -174.739473 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -400.875601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.875601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.479602 (E_RNA) where: Base-Base interactions energy: -252.845 where: short stacking energy: -101.122 Base-Backbone interact. energy: -0.553 local terms energy: -153.082260 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 5.604 (S_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: 482 Temperature: 0.900000 Total energy: -658.375550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.375550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.276662 (E_RNA) where: Base-Base interactions energy: -449.311 where: short stacking energy: -207.589 Base-Backbone interact. energy: 0.137 local terms energy: -211.102409 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -626.992677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.992677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.068944 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -187.595 Base-Backbone interact. energy: -0.242 local terms energy: -198.062928 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -617.560741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.560741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.348098 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -195.055 Base-Backbone interact. energy: -1.034 local terms energy: -193.202764 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -60.897 Dist. restrs. and SS energy: 2.787 (S_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: 482 Temperature: 1.050000 Total energy: -620.367826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.367826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.121307 (E_RNA) where: Base-Base interactions energy: -421.318 where: short stacking energy: -192.488 Base-Backbone interact. energy: -1.185 local terms energy: -200.618197 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -598.004611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.004611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.299886 (E_RNA) where: Base-Base interactions energy: -406.317 where: short stacking energy: -185.347 Base-Backbone interact. energy: -0.317 local terms energy: -192.666404 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -562.773466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.773466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707046 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.633 local terms energy: -168.649969 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.934 (S_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: 482 Temperature: 1.200000 Total energy: -546.889009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.889009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.396003 (E_RNA) where: Base-Base interactions energy: -364.947 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.351 local terms energy: -182.098302 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -519.171262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.171262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.010944 (E_RNA) where: Base-Base interactions energy: -350.467 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.336 local terms energy: -169.208725 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.840 (S_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: 482 Temperature: 1.300000 Total energy: -491.321635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.321635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.554066 (E_RNA) where: Base-Base interactions energy: -346.942 where: short stacking energy: -144.702 Base-Backbone interact. energy: -1.107 local terms energy: -146.504760 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -454.126014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.126014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.293463 (E_RNA) where: Base-Base interactions energy: -302.962 where: short stacking energy: -124.838 Base-Backbone interact. energy: 0.956 local terms energy: -158.288081 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 6.167 (S_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: 483 Temperature: 0.900000 Total energy: -645.303187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.303187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.270980 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -192.292 Base-Backbone interact. energy: -1.404 local terms energy: -207.926641 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -64.489 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -627.611063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.611063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.346771 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -184.347 Base-Backbone interact. energy: 0.560 local terms energy: -203.429945 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -618.964313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.964313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.647062 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -185.416 Base-Backbone interact. energy: -0.378 local terms energy: -198.766270 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -615.331789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.331789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.394439 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -186.046 Base-Backbone interact. energy: 0.547 local terms energy: -198.559563 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: 2.063 (S_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: -595.122436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.122436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.933362 (E_RNA) where: Base-Base interactions energy: -394.448 where: short stacking energy: -186.182 Base-Backbone interact. energy: -0.173 local terms energy: -201.312359 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 0.811 (S_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: 483 Temperature: 1.150000 Total energy: -570.561576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.561576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.552665 (E_RNA) where: Base-Base interactions energy: -387.470 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.169 local terms energy: -184.914105 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. 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: -549.170328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.170328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.037590 (E_RNA) where: Base-Base interactions energy: -372.544 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.313 local terms energy: -179.181134 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 2.867 (S_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: 483 Temperature: 1.250000 Total energy: -529.219159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.219159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.126863 (E_RNA) where: Base-Base interactions energy: -370.094 where: short stacking energy: -152.513 Base-Backbone interact. energy: 1.215 local terms energy: -162.247541 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -544.481213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.481213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.475253 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -157.376 Base-Backbone interact. energy: -1.054 local terms energy: -177.564724 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -435.957754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.957754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.787335 (E_RNA) where: Base-Base interactions energy: -293.397 where: short stacking energy: -123.799 Base-Backbone interact. energy: 2.249 local terms energy: -147.638495 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -635.811010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.811010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.833270 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -182.011 Base-Backbone interact. energy: -0.489 local terms energy: -209.195244 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -63.968 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -638.623346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.623346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.536190 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -199.743 Base-Backbone interact. energy: -0.686 local terms energy: -205.763937 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -58.957 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -616.922024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.922024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.523149 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -181.380 Base-Backbone interact. energy: -0.026 local terms energy: -201.619997 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -58.541 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -623.518140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.518140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.293992 (E_RNA) where: Base-Base interactions energy: -425.646 where: short stacking energy: -197.523 Base-Backbone interact. energy: -0.855 local terms energy: -198.793328 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 1.776 (S_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: -591.409837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.409837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061933 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.926 local terms energy: -195.276227 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 2.652 (S_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: 484 Temperature: 1.150000 Total energy: -540.555944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.555944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.733358 (E_RNA) where: Base-Base interactions energy: -357.774 where: short stacking energy: -157.858 Base-Backbone interact. energy: 0.732 local terms energy: -183.691938 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. 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: -577.613533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.613533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.253227 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -180.765 Base-Backbone interact. energy: -0.112 local terms energy: -184.994185 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -57.766 Dist. restrs. and SS energy: 2.640 (S_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: 484 Temperature: 1.250000 Total energy: -549.413005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.413005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.056314 (E_RNA) where: Base-Base interactions energy: -378.644 where: short stacking energy: -150.645 Base-Backbone interact. energy: 0.505 local terms energy: -172.916937 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -525.841726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.841726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.979499 (E_RNA) where: Base-Base interactions energy: -359.575 where: short stacking energy: -160.383 Base-Backbone interact. energy: 0.053 local terms energy: -168.457746 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -430.562708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.562708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.640166 (E_RNA) where: Base-Base interactions energy: -288.507 where: short stacking energy: -114.791 Base-Backbone interact. energy: -0.101 local terms energy: -144.032784 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -649.969699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.969699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.096830 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -199.958 Base-Backbone interact. energy: -1.158 local terms energy: -212.701143 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -634.403204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.403204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.084381 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -191.897 Base-Backbone interact. energy: -0.130 local terms energy: -195.953279 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -624.090268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.090268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.685124 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -188.567 Base-Backbone interact. energy: -0.311 local terms energy: -213.663162 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -63.496 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -618.263650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.263650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.236482 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -184.258 Base-Backbone interact. energy: -1.376 local terms energy: -204.206101 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -61.747 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -577.014854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.014854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869131 (E_RNA) where: Base-Base interactions energy: -376.958 where: short stacking energy: -153.422 Base-Backbone interact. energy: 1.969 local terms energy: -203.879960 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 1.854 (S_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: 485 Temperature: 1.150000 Total energy: -572.608046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.608046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.374681 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.181 local terms energy: -167.249501 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. 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: -574.580235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.580235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426563 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.226 local terms energy: -181.720086 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -551.751669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.680912 (E_RNA) where: Base-Base interactions energy: -382.817 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.286 local terms energy: -170.577632 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 1.929 (S_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: 485 Temperature: 1.300000 Total energy: -511.600768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.600768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.427489 (E_RNA) where: Base-Base interactions energy: -341.296 where: short stacking energy: -147.068 Base-Backbone interact. energy: 1.522 local terms energy: -173.653541 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -471.500702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.500702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.117344 (E_RNA) where: Base-Base interactions energy: -305.309 where: short stacking energy: -137.570 Base-Backbone interact. energy: -0.802 local terms energy: -169.006080 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 3.617 (S_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: 486 Temperature: 0.900000 Total energy: -642.362445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.362445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.919811 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -198.876 Base-Backbone interact. energy: -0.643 local terms energy: -208.833900 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -635.852984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.852984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.888295 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -189.251 Base-Backbone interact. energy: -0.985 local terms energy: -202.539481 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -635.816485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.816485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.492849 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -190.721 Base-Backbone interact. energy: -0.004 local terms energy: -217.969261 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -62.480 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -607.801629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.801629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.286225 (E_RNA) where: Base-Base interactions energy: -392.691 where: short stacking energy: -166.193 Base-Backbone interact. energy: 0.262 local terms energy: -216.857370 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -576.482026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.482026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.890404 (E_RNA) where: Base-Base interactions energy: -385.710 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.021 local terms energy: -193.159004 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: 2.408 (S_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: 486 Temperature: 1.150000 Total energy: -565.289925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.289925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.793774 (E_RNA) where: Base-Base interactions energy: -389.087 where: short stacking energy: -171.523 Base-Backbone interact. energy: 3.631 local terms energy: -183.336946 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -57.760 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. 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: -582.658370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.658370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305536 (E_RNA) where: Base-Base interactions energy: -402.750 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.341 local terms energy: -181.215008 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -547.910629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.910629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.993390 (E_RNA) where: Base-Base interactions energy: -378.376 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.991 local terms energy: -170.626566 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 2.083 (S_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: 486 Temperature: 1.300000 Total energy: -489.665049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.580088 (E_RNA) where: Base-Base interactions energy: -333.785 where: short stacking energy: -152.952 Base-Backbone interact. energy: 1.050 local terms energy: -160.844829 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -465.238715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.238715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.819524 (E_RNA) where: Base-Base interactions energy: -301.060 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.133 local terms energy: -167.626313 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 3.581 (S_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: 487 Temperature: 0.900000 Total energy: -646.553958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.553958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.494267 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -201.827 Base-Backbone interact. energy: -0.594 local terms energy: -207.978518 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -645.749844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.749844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.676243 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -176.196 Base-Backbone interact. energy: -0.504 local terms energy: -210.542649 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -59.042 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -631.340136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.340136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.242010 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -184.601 Base-Backbone interact. energy: -1.481 local terms energy: -205.531115 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -59.184 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. 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: -610.079346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.079346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.222561 (E_RNA) where: Base-Base interactions energy: -415.528 where: short stacking energy: -190.160 Base-Backbone interact. energy: -0.091 local terms energy: -196.603767 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 2.143 (S_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: -593.183569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.183569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.178079 (E_RNA) where: Base-Base interactions energy: -393.836 where: short stacking energy: -175.857 Base-Backbone interact. energy: -0.102 local terms energy: -201.240471 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -579.523497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.523497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795313 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -172.380 Base-Backbone interact. energy: 1.711 local terms energy: -175.354737 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 2.272 (S_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: 487 Temperature: 1.200000 Total energy: -560.349977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.277474 (E_RNA) where: Base-Base interactions energy: -379.096 where: short stacking energy: -163.328 Base-Backbone interact. energy: 0.710 local terms energy: -183.891722 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 1.927 (S_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: 487 Temperature: 1.250000 Total energy: -499.460911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.460911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.250773 (E_RNA) where: Base-Base interactions energy: -329.468 where: short stacking energy: -144.038 Base-Backbone interact. energy: -1.335 local terms energy: -169.447102 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -529.726587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.726587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.650041 (E_RNA) where: Base-Base interactions energy: -356.761 where: short stacking energy: -159.896 Base-Backbone interact. energy: 1.091 local terms energy: -175.980482 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -453.699029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.699029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.498205 (E_RNA) where: Base-Base interactions energy: -306.610 where: short stacking energy: -126.454 Base-Backbone interact. energy: -0.228 local terms energy: -147.660037 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -657.782703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.782703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.284035 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -197.095 Base-Backbone interact. energy: -0.032 local terms energy: -219.188402 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -60.755 Dist. restrs. and SS energy: 2.501 (S_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: 488 Temperature: 0.950000 Total energy: -651.276794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.276794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.572901 (E_RNA) where: Base-Base interactions energy: -445.082 where: short stacking energy: -205.943 Base-Backbone interact. energy: 1.507 local terms energy: -209.997780 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -59.283 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -627.973121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.973121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.136321 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -189.976 Base-Backbone interact. energy: -0.803 local terms energy: -201.926839 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -62.591 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. 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: -607.801727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.801727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.404822 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -177.936 Base-Backbone interact. energy: -0.366 local terms energy: -198.961501 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -593.895904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.895904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336942 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -171.330 Base-Backbone interact. energy: 0.007 local terms energy: -193.043903 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 1.441 (S_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: -600.537700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.537700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785442 (E_RNA) where: Base-Base interactions energy: -407.393 where: short stacking energy: -177.072 Base-Backbone interact. energy: -0.136 local terms energy: -194.256001 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 1.248 (S_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: 488 Temperature: 1.200000 Total energy: -561.269996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.269996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.328455 (E_RNA) where: Base-Base interactions energy: -368.018 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.473 local terms energy: -194.837374 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 2.058 (S_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: 488 Temperature: 1.250000 Total energy: -516.525805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.525805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454581 (E_RNA) where: Base-Base interactions energy: -347.505 where: short stacking energy: -129.383 Base-Backbone interact. energy: -0.154 local terms energy: -169.794875 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -543.621034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.621034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.883005 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.766 local terms energy: -173.075243 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -452.444984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.444984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.319277 (E_RNA) where: Base-Base interactions energy: -301.616 where: short stacking energy: -132.952 Base-Backbone interact. energy: -0.642 local terms energy: -154.060550 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -647.541961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.541961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.350852 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -197.501 Base-Backbone interact. energy: -0.834 local terms energy: -219.657920 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: 2.809 (S_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: 489 Temperature: 0.950000 Total energy: -638.964679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.964679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.461234 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -175.435 Base-Backbone interact. energy: -0.805 local terms energy: -209.815844 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -634.843523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.843523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.377398 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -183.500 Base-Backbone interact. energy: -1.789 local terms energy: -202.667568 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -620.119882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.119882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.682854 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -193.807 Base-Backbone interact. energy: -0.905 local terms energy: -192.972972 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -591.655072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.655072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956676 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -179.896 Base-Backbone interact. energy: -0.433 local terms energy: -187.941405 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -63.792 Dist. restrs. and SS energy: 1.302 (S_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: -561.465291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.465291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.609789 (E_RNA) where: Base-Base interactions energy: -371.388 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.126 local terms energy: -192.095894 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -545.872806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.872806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043191 (E_RNA) where: Base-Base interactions energy: -366.706 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.146 local terms energy: -183.190934 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -537.651279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.651279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.394551 (E_RNA) where: Base-Base interactions energy: -370.480 where: short stacking energy: -155.333 Base-Backbone interact. energy: -1.095 local terms energy: -167.819008 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: 1.743 (S_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: 489 Temperature: 1.300000 Total energy: -515.025702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.025702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.438631 (E_RNA) where: Base-Base interactions energy: -355.939 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.613 local terms energy: -159.886352 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -443.176405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.176405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.139201 (E_RNA) where: Base-Base interactions energy: -298.710 where: short stacking energy: -128.584 Base-Backbone interact. energy: -0.618 local terms energy: -148.810870 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 4.963 (S_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: 490 Temperature: 0.900000 Total energy: -648.007468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.007468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.745081 (E_RNA) where: Base-Base interactions energy: -437.156 where: short stacking energy: -193.675 Base-Backbone interact. energy: -0.190 local terms energy: -212.398955 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -64.742 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -638.296435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.296435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.383443 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -189.389 Base-Backbone interact. energy: -1.031 local terms energy: -222.196191 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -65.188 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -623.367085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.367085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.768532 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -191.066 Base-Backbone interact. energy: -1.330 local terms energy: -203.911166 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -57.726 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -619.299636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.299636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.366262 (E_RNA) where: Base-Base interactions energy: -411.903 where: short stacking energy: -188.751 Base-Backbone interact. energy: -0.277 local terms energy: -209.186276 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -612.159063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.159063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.573518 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -185.176 Base-Backbone interact. energy: -0.444 local terms energy: -194.732478 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 2.414 (S_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: 490 Temperature: 1.150000 Total energy: -564.975365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.975365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194075 (E_RNA) where: Base-Base interactions energy: -376.642 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.473 local terms energy: -190.079854 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -539.669453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.669453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.478867 (E_RNA) where: Base-Base interactions energy: -357.444 where: short stacking energy: -151.590 Base-Backbone interact. energy: 0.468 local terms energy: -183.502823 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -540.493376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.493376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667846 (E_RNA) where: Base-Base interactions energy: -362.081 where: short stacking energy: -158.843 Base-Backbone interact. energy: 0.031 local terms energy: -179.617160 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -525.644147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.644147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.609145 (E_RNA) where: Base-Base interactions energy: -363.242 where: short stacking energy: -151.880 Base-Backbone interact. energy: 0.448 local terms energy: -163.815461 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -457.133081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.133081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.582460 (E_RNA) where: Base-Base interactions energy: -305.909 where: short stacking energy: -122.831 Base-Backbone interact. energy: 2.852 local terms energy: -157.525684 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 3.449 (S_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: 491 Temperature: 0.900000 Total energy: -661.418617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.418617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.277981 (E_RNA) where: Base-Base interactions energy: -442.850 where: short stacking energy: -189.542 Base-Backbone interact. energy: -0.077 local terms energy: -220.351608 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. 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: -645.707327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.707327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.631537 (E_RNA) where: Base-Base interactions energy: -429.669 where: short stacking energy: -187.239 Base-Backbone interact. energy: -0.859 local terms energy: -217.103855 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -61.167 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -623.387897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.387897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.027734 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -194.743 Base-Backbone interact. energy: -0.429 local terms energy: -213.817325 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. 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: -592.252484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.252484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.339795 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -173.825 Base-Backbone interact. energy: -0.414 local terms energy: -188.756640 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -57.010 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -607.470005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.090691 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -178.715 Base-Backbone interact. energy: -0.729 local terms energy: -183.513506 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 1.621 (S_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: 491 Temperature: 1.150000 Total energy: -570.110971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.110971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.126313 (E_RNA) where: Base-Base interactions energy: -375.137 where: short stacking energy: -168.634 Base-Backbone interact. energy: 0.471 local terms energy: -197.460583 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -557.798692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.798692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.349411 (E_RNA) where: Base-Base interactions energy: -374.921 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.150 local terms energy: -184.278561 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -531.699499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.699499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.538863 (E_RNA) where: Base-Base interactions energy: -369.996 where: short stacking energy: -157.035 Base-Backbone interact. energy: -1.098 local terms energy: -162.444821 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -508.509436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.509436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.076717 (E_RNA) where: Base-Base interactions energy: -333.712 where: short stacking energy: -149.245 Base-Backbone interact. energy: -1.440 local terms energy: -175.924556 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -452.852787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.852787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.198446 (E_RNA) where: Base-Base interactions energy: -308.434 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.079 local terms energy: -154.685697 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 10.346 (S_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: 492 Temperature: 0.900000 Total energy: -652.544443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.544443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.397380 (E_RNA) where: Base-Base interactions energy: -453.944 where: short stacking energy: -213.428 Base-Backbone interact. energy: 0.023 local terms energy: -200.476544 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -62.193 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. 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: -627.846223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.846223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.838962 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -192.868 Base-Backbone interact. energy: -0.635 local terms energy: -203.478183 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -623.512702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.512702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.956126 (E_RNA) where: Base-Base interactions energy: -407.916 where: short stacking energy: -181.017 Base-Backbone interact. energy: -0.873 local terms energy: -216.167113 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -58.285 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -629.009505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.009505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.407522 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -185.739 Base-Backbone interact. energy: -0.299 local terms energy: -207.596629 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -65.269 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -596.185249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.185249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308795 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -174.823 Base-Backbone interact. energy: -0.931 local terms energy: -188.846438 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -57.555 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -558.782357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.782357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.501063 (E_RNA) where: Base-Base interactions energy: -376.314 where: short stacking energy: -167.135 Base-Backbone interact. energy: 0.031 local terms energy: -185.218894 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -552.090481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.090481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.576576 (E_RNA) where: Base-Base interactions energy: -389.628 where: short stacking energy: -180.961 Base-Backbone interact. energy: 1.557 local terms energy: -165.505664 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 1.486 (S_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: 492 Temperature: 1.250000 Total energy: -531.313765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.313765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.316338 (E_RNA) where: Base-Base interactions energy: -343.370 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.099 local terms energy: -189.848171 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -524.227514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.227514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.117355 (E_RNA) where: Base-Base interactions energy: -360.157 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.217 local terms energy: -165.743600 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -453.479999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.479999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.864843 (E_RNA) where: Base-Base interactions energy: -303.632 where: short stacking energy: -126.489 Base-Backbone interact. energy: -0.277 local terms energy: -150.955559 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 1.385 (S_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: 493 Temperature: 0.900000 Total energy: -660.496481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.496481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.356808 (E_RNA) where: Base-Base interactions energy: -447.226 where: short stacking energy: -202.996 Base-Backbone interact. energy: -0.858 local terms energy: -214.273599 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -63.608 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. 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: -617.101743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.101743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.922128 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -191.902 Base-Backbone interact. energy: -0.277 local terms energy: -189.573117 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: 1.820 (S_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: 493 Temperature: 1.000000 Total energy: -622.498433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.498433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.838458 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -189.366 Base-Backbone interact. energy: -0.050 local terms energy: -197.401976 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: 2.340 (S_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: 493 Temperature: 1.050000 Total energy: -595.557979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347958 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -184.517 Base-Backbone interact. energy: 1.254 local terms energy: -185.456750 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -597.817717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.817717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.082557 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.060 local terms energy: -194.436166 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 2.265 (S_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: 493 Temperature: 1.150000 Total energy: -569.911696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.911696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.462482 (E_RNA) where: Base-Base interactions energy: -377.531 where: short stacking energy: -176.441 Base-Backbone interact. energy: -0.717 local terms energy: -194.214307 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -535.239514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.239514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.268305 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.621 local terms energy: -159.179086 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 4.029 (S_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: 493 Temperature: 1.250000 Total energy: -528.775960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.775960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.872024 (E_RNA) where: Base-Base interactions energy: -357.901 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.715 local terms energy: -174.256107 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 4.096 (S_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: 493 Temperature: 1.300000 Total energy: -503.764430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.764430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.083494 (E_RNA) where: Base-Base interactions energy: -344.366 where: short stacking energy: -135.961 Base-Backbone interact. energy: -1.082 local terms energy: -159.634999 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -450.467278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.467278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.340442 (E_RNA) where: Base-Base interactions energy: -305.494 where: short stacking energy: -127.398 Base-Backbone interact. energy: -0.865 local terms energy: -145.981726 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -630.078584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.078584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.560170 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -181.818 Base-Backbone interact. energy: -1.179 local terms energy: -210.482990 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -57.640 Dist. restrs. and SS energy: 2.482 (S_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: 494 Temperature: 0.950000 Total energy: -639.054019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.054019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.538741 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -193.735 Base-Backbone interact. energy: -0.444 local terms energy: -217.147915 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -67.878 Dist. restrs. and SS energy: 2.485 (S_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: 494 Temperature: 1.000000 Total energy: -607.586362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.586362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.010894 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -176.421 Base-Backbone interact. energy: -0.145 local terms energy: -190.482439 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. 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: -605.919153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.919153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.983388 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -185.959 Base-Backbone interact. energy: -0.537 local terms energy: -196.763679 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -57.408 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -597.611247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.611247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.071443 (E_RNA) where: Base-Base interactions energy: -403.441 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.605 local terms energy: -196.025457 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: 2.460 (S_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: 494 Temperature: 1.150000 Total energy: -570.275184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.275184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.435156 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -169.969 Base-Backbone interact. energy: 0.150 local terms energy: -181.196874 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -550.991952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.991952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395265 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.311 local terms energy: -179.043406 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 1.403 (S_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: 494 Temperature: 1.250000 Total energy: -519.502097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.502097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.707764 (E_RNA) where: Base-Base interactions energy: -361.505 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.915 local terms energy: -161.288530 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 4.206 (S_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: 494 Temperature: 1.300000 Total energy: -522.998131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.998131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.338316 (E_RNA) where: Base-Base interactions energy: -362.937 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.540 local terms energy: -160.861253 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -457.329159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.329159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.620848 (E_RNA) where: Base-Base interactions energy: -321.901 where: short stacking energy: -127.878 Base-Backbone interact. energy: -1.463 local terms energy: -137.256925 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -643.043508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.043508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.725951 (E_RNA) where: Base-Base interactions energy: -443.683 where: short stacking energy: -191.226 Base-Backbone interact. energy: -0.046 local terms energy: -201.997246 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 2.682 (S_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: 495 Temperature: 0.950000 Total energy: -638.502489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.502489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.217770 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -190.082 Base-Backbone interact. energy: -0.961 local terms energy: -218.289734 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: 2.715 (S_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: 495 Temperature: 1.000000 Total energy: -610.238794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.238794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.181572 (E_RNA) where: Base-Base interactions energy: -414.196 where: short stacking energy: -175.142 Base-Backbone interact. energy: -0.593 local terms energy: -197.392964 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -598.637073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.637073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.058723 (E_RNA) where: Base-Base interactions energy: -409.101 where: short stacking energy: -178.069 Base-Backbone interact. energy: -0.610 local terms energy: -190.347570 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. 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: -598.900607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.900607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.677376 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -184.819 Base-Backbone interact. energy: -0.824 local terms energy: -182.058179 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -57.099 Dist. restrs. and SS energy: 2.777 (S_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: 495 Temperature: 1.150000 Total energy: -582.255994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.255994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185092 (E_RNA) where: Base-Base interactions energy: -392.835 where: short stacking energy: -179.593 Base-Backbone interact. energy: -0.794 local terms energy: -190.556180 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -57.399 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -562.722775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.722775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.196786 (E_RNA) where: Base-Base interactions energy: -391.695 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.647 local terms energy: -172.855248 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 2.474 (S_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: 495 Temperature: 1.250000 Total energy: -546.888312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.888312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.887391 (E_RNA) where: Base-Base interactions energy: -377.146 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.253 local terms energy: -171.488680 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -485.277172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.277172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.602777 (E_RNA) where: Base-Base interactions energy: -310.658 where: short stacking energy: -131.355 Base-Backbone interact. energy: -1.841 local terms energy: -174.103763 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -478.389922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.389922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.855812 (E_RNA) where: Base-Base interactions energy: -322.117 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.925 local terms energy: -155.814332 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.466 (S_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: 496 Temperature: 0.900000 Total energy: -663.368270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.368270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.577708 (E_RNA) where: Base-Base interactions energy: -452.271 where: short stacking energy: -204.007 Base-Backbone interact. energy: -0.022 local terms energy: -213.285314 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -67.431 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -629.022863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.022863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.476540 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -190.184 Base-Backbone interact. energy: -0.159 local terms energy: -205.942170 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -599.399438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.399438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711696 (E_RNA) where: Base-Base interactions energy: -410.079 where: short stacking energy: -185.622 Base-Backbone interact. energy: -0.869 local terms energy: -190.763949 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -61.043 Dist. restrs. and SS energy: 2.312 (S_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: -615.467740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.467740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.490426 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -180.112 Base-Backbone interact. energy: -0.363 local terms energy: -184.525640 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -54.653 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -586.440813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.440813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.155794 (E_RNA) where: Base-Base interactions energy: -405.389 where: short stacking energy: -178.983 Base-Backbone interact. energy: 5.807 local terms energy: -188.574186 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. 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: -568.204397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.447034 (E_RNA) where: Base-Base interactions energy: -376.850 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.247 local terms energy: -193.350415 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 2.243 (S_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: 496 Temperature: 1.200000 Total energy: -544.865001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.865001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.558735 (E_RNA) where: Base-Base interactions energy: -375.911 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.344 local terms energy: -169.304069 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -514.359570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.359570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.345260 (E_RNA) where: Base-Base interactions energy: -347.528 where: short stacking energy: -148.648 Base-Backbone interact. energy: -1.029 local terms energy: -166.787404 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -497.849020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.849020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.487048 (E_RNA) where: Base-Base interactions energy: -342.877 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.625 local terms energy: -156.984712 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -512.026949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.026949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.637400 (E_RNA) where: Base-Base interactions energy: -357.037 where: short stacking energy: -153.809 Base-Backbone interact. energy: -1.388 local terms energy: -154.211836 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.610 (S_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: 497 Temperature: 0.900000 Total energy: -656.806469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.806469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.142593 (E_RNA) where: Base-Base interactions energy: -437.244 where: short stacking energy: -184.691 Base-Backbone interact. energy: -0.121 local terms energy: -221.778129 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -64.462 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -632.616222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.616222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.572279 (E_RNA) where: Base-Base interactions energy: -435.615 where: short stacking energy: -193.787 Base-Backbone interact. energy: -0.526 local terms energy: -198.431258 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -62.612 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -601.033011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.033011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.623266 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -175.925 Base-Backbone interact. energy: -0.183 local terms energy: -195.474054 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 1.590 (S_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: 497 Temperature: 1.050000 Total energy: -598.727563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.727563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.309724 (E_RNA) where: Base-Base interactions energy: -401.054 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.171 local terms energy: -200.084086 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: 2.582 (S_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: 497 Temperature: 1.100000 Total energy: -600.503907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.503907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.255507 (E_RNA) where: Base-Base interactions energy: -408.675 where: short stacking energy: -180.133 Base-Backbone interact. energy: -0.136 local terms energy: -193.444364 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -62.009 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. 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: -585.986376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.739081 (E_RNA) where: Base-Base interactions energy: -402.839 where: short stacking energy: -176.073 Base-Backbone interact. energy: 0.732 local terms energy: -185.632401 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -60.190 Dist. restrs. and SS energy: 1.753 (S_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: 497 Temperature: 1.200000 Total energy: -569.114065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.114065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.882272 (E_RNA) where: Base-Base interactions energy: -393.670 where: short stacking energy: -169.970 Base-Backbone interact. energy: 1.109 local terms energy: -177.320493 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -533.040989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.040989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.877186 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -149.962 Base-Backbone interact. energy: 0.451 local terms energy: -162.683874 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -545.487819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.487819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.763130 (E_RNA) where: Base-Base interactions energy: -381.402 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.844 local terms energy: -165.516707 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -482.409914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.409914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.817365 (E_RNA) where: Base-Base interactions energy: -324.179 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.356 local terms energy: -160.282309 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. 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: -660.199646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.199646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.905292 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -199.918 Base-Backbone interact. energy: 0.187 local terms energy: -217.078014 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -64.132 Dist. restrs. and SS energy: 3.706 (S_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: 498 Temperature: 0.950000 Total energy: -631.607795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.607795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.542893 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -195.655 Base-Backbone interact. energy: -0.479 local terms energy: -207.474501 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: 1.935 (S_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: 498 Temperature: 1.000000 Total energy: -617.904045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.904045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.785429 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -175.695 Base-Backbone interact. energy: 1.007 local terms energy: -207.613240 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -54.650 Dist. restrs. and SS energy: 1.881 (S_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: 498 Temperature: 1.050000 Total energy: -602.420025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.420025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.078311 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -182.101 Base-Backbone interact. energy: -0.411 local terms energy: -209.052941 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: 1.658 (S_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: 498 Temperature: 1.100000 Total energy: -602.931652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.931652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.204396 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -178.871 Base-Backbone interact. energy: -0.380 local terms energy: -189.840353 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. 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: -580.553128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.553128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356732 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -181.696 Base-Backbone interact. energy: -1.027 local terms energy: -187.787438 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -528.564228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.564228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.687254 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.529 local terms energy: -163.978956 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 1.123 (S_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: 498 Temperature: 1.250000 Total energy: -519.520265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.520265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.431540 (E_RNA) where: Base-Base interactions energy: -356.809 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.266 local terms energy: -165.356597 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -529.732401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.732401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.729600 (E_RNA) where: Base-Base interactions energy: -364.201 where: short stacking energy: -160.650 Base-Backbone interact. energy: 1.578 local terms energy: -172.105744 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -482.858555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.858555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.780020 (E_RNA) where: Base-Base interactions energy: -327.833 where: short stacking energy: -137.779 Base-Backbone interact. energy: -0.097 local terms energy: -156.850737 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. 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: -639.633566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.633566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.265473 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -185.837 Base-Backbone interact. energy: -0.312 local terms energy: -213.517747 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -61.992 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -630.514679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.514679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.279783 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -201.063 Base-Backbone interact. energy: -0.382 local terms energy: -197.187728 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -630.152535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.152535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.766065 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -194.003 Base-Backbone interact. energy: -0.187 local terms energy: -191.549685 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 1.614 (S_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: -599.703531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.703531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.483335 (E_RNA) where: Base-Base interactions energy: -405.438 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.809 local terms energy: -195.236409 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -573.204394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.204394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700344 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.472 local terms energy: -176.270119 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. 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: -576.633916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.633916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.411037 (E_RNA) where: Base-Base interactions energy: -391.782 where: short stacking energy: -172.691 Base-Backbone interact. energy: 0.581 local terms energy: -188.210791 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -531.996127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.996127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.127335 (E_RNA) where: Base-Base interactions energy: -358.732 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.910 local terms energy: -174.485287 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. 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: -518.004622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.004622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.378138 (E_RNA) where: Base-Base interactions energy: -368.183 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.441 local terms energy: -151.753781 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 2.374 (S_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: 499 Temperature: 1.300000 Total energy: -486.015714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.015714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.503029 (E_RNA) where: Base-Base interactions energy: -326.846 where: short stacking energy: -147.717 Base-Backbone interact. energy: 2.312 local terms energy: -164.969222 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -489.106522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.106522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.365116 (E_RNA) where: Base-Base interactions energy: -330.947 where: short stacking energy: -144.515 Base-Backbone interact. energy: 1.088 local terms energy: -160.505920 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -646.534667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.534667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.441936 (E_RNA) where: Base-Base interactions energy: -437.627 where: short stacking energy: -183.896 Base-Backbone interact. energy: -1.112 local terms energy: -208.703668 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -632.181943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.181943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.016913 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -181.156 Base-Backbone interact. energy: -0.993 local terms energy: -203.234454 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -617.463933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.463933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.099117 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -180.260 Base-Backbone interact. energy: -1.019 local terms energy: -186.863212 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -55.258 Dist. restrs. and SS energy: 0.635 (S_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: -601.937202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.937202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.608302 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -184.013 Base-Backbone interact. energy: -0.333 local terms energy: -198.974493 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -58.993 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -575.078191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.078191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.899480 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -173.532 Base-Backbone interact. energy: -0.166 local terms energy: -181.211695 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. 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: -578.753580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.753580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.656790 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -186.127 Base-Backbone interact. energy: -0.408 local terms energy: -185.242837 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -534.617858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.617858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.601654 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.760 local terms energy: -179.860592 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -514.740259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.740259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.313592 (E_RNA) where: Base-Base interactions energy: -327.560 where: short stacking energy: -145.431 Base-Backbone interact. energy: 1.111 local terms energy: -189.864638 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 1.573 (S_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: 500 Temperature: 1.300000 Total energy: -506.179707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.179707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.058698 (E_RNA) where: Base-Base interactions energy: -358.094 where: short stacking energy: -152.637 Base-Backbone interact. energy: 1.321 local terms energy: -151.285001 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. 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: -482.166871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.166871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.155586 (E_RNA) where: Base-Base interactions energy: -331.269 where: short stacking energy: -134.586 Base-Backbone interact. energy: -0.689 local terms energy: -152.197619 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/APT-bf31b761_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -654.569454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.569454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.756279 (E_RNA) where: Base-Base interactions energy: -445.648 where: short stacking energy: -186.112 Base-Backbone interact. energy: -0.435 local terms energy: -209.673100 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -630.274700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.274700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.892995 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -185.344 Base-Backbone interact. energy: -0.373 local terms energy: -202.840803 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -616.088228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.088228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.847056 (E_RNA) where: Base-Base interactions energy: -414.448 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.216 local terms energy: -204.182514 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: 2.759 (S_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: 501 Temperature: 1.050000 Total energy: -588.225398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.225398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.977784 (E_RNA) where: Base-Base interactions energy: -408.686 where: short stacking energy: -172.610 Base-Backbone interact. energy: 0.642 local terms energy: -182.934003 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 2.752 (S_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: 501 Temperature: 1.100000 Total energy: -597.172111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.172111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.890397 (E_RNA) where: Base-Base interactions energy: -408.053 where: short stacking energy: -167.690 Base-Backbone interact. energy: -1.340 local terms energy: -188.496577 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. 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: -589.185944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.185944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.530770 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -184.136 Base-Backbone interact. energy: -0.006 local terms energy: -178.048005 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -54.695 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -550.879425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.879425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.233925 (E_RNA) where: Base-Base interactions energy: -379.752 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.683 local terms energy: -172.799626 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -55.896 Dist. restrs. and SS energy: 2.355 (S_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: 501 Temperature: 1.250000 Total energy: -509.878541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.878541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.932377 (E_RNA) where: Base-Base interactions energy: -338.748 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.848 local terms energy: -172.336798 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 2.054 (S_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: 501 Temperature: 1.300000 Total energy: -515.096880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.096880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.348207 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -158.300 Base-Backbone interact. energy: 2.621 local terms energy: -153.741595 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. 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: -471.337195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.337195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.955246 (E_RNA) where: Base-Base interactions energy: -332.824 where: short stacking energy: -136.102 Base-Backbone interact. energy: 1.199 local terms energy: -141.330472 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 35787189 moves confirmed later: 40769690 all moves confirmed: 76556879 percent of confirmed moves: 9.569610 current total energy: -604.473234 recalc. total energy: -604.473234 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 31218736 moves confirmed later: 34879812 all moves confirmed: 66098548 percent of confirmed moves: 8.262318 current total energy: -569.667222 recalc. total energy: -569.667222 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 36090794 moves confirmed later: 41151504 all moves confirmed: 77242298 percent of confirmed moves: 9.655287 current total energy: -559.684924 recalc. total energy: -559.684924 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 30956342 moves confirmed later: 34507945 all moves confirmed: 65464287 percent of confirmed moves: 8.183036 current total energy: -530.974770 recalc. total energy: -530.974770 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 32414725 moves confirmed later: 36414432 all moves confirmed: 68829157 percent of confirmed moves: 8.603645 current total energy: -587.153012 recalc. total energy: -587.153012 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 32182518 moves confirmed later: 35990465 all moves confirmed: 68172983 percent of confirmed moves: 8.521623 current total energy: -495.409672 recalc. total energy: -495.409672 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 31171840 moves confirmed later: 34673262 all moves confirmed: 65845102 percent of confirmed moves: 8.230638 current total energy: -506.141050 recalc. total energy: -506.141050 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 34149658 moves confirmed later: 38641117 all moves confirmed: 72790775 percent of confirmed moves: 9.098847 current total energy: -434.806812 recalc. total energy: -434.806812 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 33528019 moves confirmed later: 37832254 all moves confirmed: 71360273 percent of confirmed moves: 8.920034 current total energy: -469.827885 recalc. total energy: -469.827885 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 32870503 moves confirmed later: 36994648 all moves confirmed: 69865151 percent of confirmed moves: 8.733144 current total energy: -334.852869 recalc. total energy: -334.852869 Time of doing 8000000 iterations: 15081.201 seconds